General Information of the Compound
Compound ID
CP0212292
Compound Name
9-chloroindolo[2,1-b]quinazoline-6,12-dione
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Structure
Formula
C15H7ClN2O2
Molecular Weight
282.686
Canonical SMILES
Clc1ccc2C(=O)c3nc4ccccc4c(=O)n3-c2c1
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InChI
InChI=1S/C15H7ClN2O2/c16-8-5-6-10-12(7-8)18-14(13(10)19)17-11-4-2-1-3-9(11)15(18)20/h1-7H
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InChIKey
KHONZILMMZKIQL-UHFFFAOYSA-N
CAS
77603-39-5
Physicochemical Property
logP
2.5835
Rotatable Bonds
0
Heavy Atom Count
20
Polar Areas
51.96
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 336270
SID: 14848813
ChEMBL ID
CHEMBL1276265
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 183 nM
   TI
   LI
   LO
   TS
CL000102 U-87MG ATCC Homo sapiens (Human)  1
1
IC50 = 183 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 74370 nM
2 Ki = 49370 nM
Protein ID: PT03341, Indoleamine 2,3-dioxygenase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000102 U-87MG ATCC Homo sapiens (Human)  2
1
IC50 = 18370 nM
   TI
   LI
   LO
   TS
2
IC50 = 18400 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 67900 nM
2 Ki = 39460 nM
Protein ID: PT02896, Tryptophan 2,3-dioxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 733 nM
   TI
   LI
   LO
   TS
CL000102 U-87MG ATCC Homo sapiens (Human)  1
1
IC50 = 957 nM
   TI
   LI
   LO
   TS