General Information of the Compound
Compound ID
CP0453179
Compound Name
6-Chloro-9H-beta-carbolin-8-ylamine
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Formula
C11H8ClN3
Molecular Weight
217.659
Canonical SMILES
Nc1cc(Cl)cc2c3cc[nH]cc3nc12
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InChI
InChI=1S/C11H8ClN3/c12-6-3-8-7-1-2-14-5-10(7)15-11(8)9(13)4-6/h1-5,14H,13H2
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InChIKey
FABOSUOOKGJVIC-UHFFFAOYSA-N
Physicochemical Property
logP
2.9033
Rotatable Bonds
0
Heavy Atom Count
15
Polar Areas
54.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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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ChEMBL ID
CHEMBL81781
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: PT01239, Inhibitor of nuclear factor kappa-B kinase subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 1300 nM
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