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Compound Detail

CHEMBL2237897

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O=CCN1N=C(c2ccc3ccccc3c2)CC1c1cccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2237897
Phase Preclinical
Structure Type MOL
InChI Key PPUSUUFNFJJVSB-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

383.3
MW (Da)
5.50
ALogP
3
HBA
0
HBD
32.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16Cl2N2O
MW 383.28
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.70

Activity Summary

IC50 4 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEp-2
CHEMBL614735
 IC50 4.9 4.9 12540.0 1
OVCAR
CHEMBL614212
 IC50 4.82 4.82 15120.0 1
IMR-32
CHEMBL614585
 IC50 4.77 4.77 16870.0 1
PC-3
CHEMBL390
 IC50 4.75 4.75 17880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 12540.0 nM 4.9 Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay -
OVCAR IC50 = 15120.0 nM 4.82 Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay -
IMR-32 IC50 = 16870.0 nM 4.77 Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay -
PC-3 IC50 = 17880.0 nM 4.75 Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9824-9 HEp-2 1
- 10.1007/s00044-011-9824-9 IMR-32 1
- 10.1007/s00044-011-9824-9 OVCAR 1
- 10.1007/s00044-011-9824-9 PC-3 1

Data from ChEMBL 36 via Core Engine