General Information of the Compound
Compound ID
CP0113920
Compound Name
cid_72813
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Structure
Formula
C10H6Cl2N2O
Molecular Weight
241.077
Canonical SMILES
Clc1cnn(-c2ccccc2)c(=O)c1Cl
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InChI
InChI=1S/C10H6Cl2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H
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InChIKey
VKWCOHVAHQOJGU-UHFFFAOYSA-N
CAS
1698-53-9
Physicochemical Property
logP
2.5393
Rotatable Bonds
1
Heavy Atom Count
15
Polar Areas
34.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
15

"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: 72813
SID: 16879594
ChEMBL ID
CHEMBL610198
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 4109.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 4109.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT06124, Paired box protein Pax-8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000097 RMG-I Homo sapiens (Human)  1
1
AC50 = 6100 nM
   TI
   LI
   LO
   TS