General Information of the Compound
Compound ID
CP0376540
Compound Name
7-bromo-2-(3-chlorophenyl)-3H-imidazo[4,5-c]quinoline
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Structure
Formula
C16H9BrClN3
Molecular Weight
358.626
Canonical SMILES
Clc1cccc(c1)-c1nc2c(cnc3cc(Br)ccc23)[nH]1
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InChI
InChI=1S/C16H9BrClN3/c17-10-4-5-12-13(7-10)19-8-14-15(12)21-16(20-14)9-2-1-3-11(18)6-9/h1-8H,(H,20,21)
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InChIKey
DFIZKEWOQFORTP-UHFFFAOYSA-N
Physicochemical Property
logP
5.194
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
41.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 57402991
ChEMBL ID
CHEMBL1934792
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 859 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 900 nM
   TI
   LI
   LO
   TS