General Information of the Compound
Compound ID
CP0451009
Compound Name
CHEMBL4784697
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Formula
C18H23N7O
Molecular Weight
353.43
Canonical SMILES
COc1ccc(cc1)-n1nnc2cnc(N[C@H]3CC[C@H](CN)CC3)nc12
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InChI
InChI=1S/C18H23N7O/c1-26-15-8-6-14(7-9-15)25-17-16(23-24-25)11-20-18(22-17)21-13-4-2-12(10-19)3-5-13/h6-9,11-13H,2-5,10,19H2,1H3,(H,20,21,22)/t12-,13-
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InChIKey
OKLYDRRAIHGZPF-JOCQHMNTSA-N
Physicochemical Property
logP
2.1485
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
103.77
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
26

"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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ChEMBL ID
CHEMBL4784697
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: PT02162, Mitogen-activated protein kinase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  3
1
IC50 = 138 nM
   TI
   LI
   LO
   TS
2
IC50 = 227 nM
   TI
   LI
   LO
   TS
3
Kd = 2200 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 368 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 143 nM