General Information of the Compound
Compound ID
CP0751153
Compound Name
(3Z)-1H-indole-2,3-dione 3-[(4-chlorophenyl)hydrazone]
    Show/Hide
Formula
C14H10ClN3O
Molecular Weight
271.707
Canonical SMILES
O=C1Nc2ccccc2/C1=N/Nc1ccc(Cl)cc1
    Show/Hide
InChI
InChI=1S/C14H10ClN3O/c15-9-5-7-10(8-6-9)17-18-13-11-3-1-2-4-12(11)16-14(13)19/h1-8,17H,(H,16,18,19)
    Show/Hide
InChIKey
AYGQGXKXYLVIMD-UHFFFAOYSA-N
Physicochemical Property
logP
3.1083
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
53.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
19

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
SID: 117691427
ChEMBL ID
CHEMBL1652343
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
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
EC50 = 420 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 630 nM