General Information of the Compound
Compound ID
CP0003433
Compound Name
(Arylindolyl)maleimide deriv. 27
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Structure
Formula
C21H16N4O2
Molecular Weight
356.385
Canonical SMILES
Cn1cc(C2=C(C(=O)NC2=O)c2cn(C)c3ncccc23)c2ccccc12
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InChI
InChI=1S/C21H16N4O2/c1-24-10-14(12-6-3-4-8-16(12)24)17-18(21(27)23-20(17)26)15-11-25(2)19-13(15)7-5-9-22-19/h3-11H,1-2H3,(H,23,26,27)
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InChIKey
XGISVNPAZQTTIQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.6322
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
68.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5327669
ChEMBL ID
CHEMBL52851
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01223, Aurora kinase B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT03105, Receptor-interacting serine/threonine-protein kinase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000002 K-562 Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000048 PC-3 Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000067 HCT 116 Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000078 T-47D Homo sapiens (Human)  1
1
GI50 = 2370 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
GI50 = 2400 nM
   TI
   LI
   LO
   TS
CL000084 SK-OV-3 Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000108 CCRF-CEM Homo sapiens (Human)  1
1
GI50 = 2860 nM
   TI
   LI
   LO
   TS
CL000112 MDA-MB-435 Homo sapiens (Human)  1
1
GI50 = 648 nM
   TI
   LI
   LO
   TS
CL000115 SNB-19 Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000116 MOLT-4 Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000117 SF539 Homo sapiens (Human)  1
1
LC50 = 42400 nM
   TI
   LI
   LO
   TS
CL000119 DU145 Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000145 NCI-H460 Homo sapiens (Human)  2
1
GI50 = 3800 nM
   TI
   LI
   LO
   TS
2
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000163 COLO 205 Homo sapiens (Human)  1
1
GI50 = 1690 nM
   TI
   LI
   LO
   TS
CL000196 MDA-MB-468 Homo sapiens (Human)  1
1
LC50 = 76100 nM
   TI
   LI
   LO
   TS
CL000242 SK-MEL-5 Homo sapiens (Human)  2
1
GI50 = 2150 nM
   TI
   LI
   LO
   TS
2
LC50 = 21800 nM
   TI
   LI
   LO
   TS
CL000249 OVCAR-3 Homo sapiens (Human)  2
1
GI50 = 4490 nM
   TI
   LI
   LO
   TS
2
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000313 SK-MEL-28 Homo sapiens (Human)  2
1
GI50 = 3050 nM
   TI
   LI
   LO
   TS
2
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000349 NCI-ADR-RES Homo sapiens (Human)  1
1
GI50 = 5190 nM
   TI
   LI
   LO
   TS
CL000364 Hs 578T Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000399 SR Homo sapiens (Human)  1
1
GI50 = 1040 nM
   TI
   LI
   LO
   TS
CL000423 IGROV-1 Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000561 LOX-IMVI Homo sapiens (Human)  2
1
GI50 = 2610 nM
   TI
   LI
   LO
   TS
2
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000591 HCT 15 Homo sapiens (Human)  1
1
GI50 = 3490 nM
   TI
   LI
   LO
   TS
CL000619 SK-MEL-2 Homo sapiens (Human)  1
1
LC50 = 78500 nM
   TI
   LI
   LO
   TS
CL000623 OVCAR-8 Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS
CL000711 BT-549 Homo sapiens (Human)  2
1
GI50 = 2360 nM
   TI
   LI
   LO
   TS
2
LC50 > 100000 nM
   TI
   LI
   LO
   TS