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Compound Detail

CHEMBL2237653

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COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2CC=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2237653
Phase Preclinical
Structure Type MOL
InChI Key XRTBGHHLXIVTEU-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
4.20
ALogP
4
HBA
0
HBD
41.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O2
MW 344.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.47

Activity Summary

IC50 4 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEp-2
CHEMBL614735
 IC50 5.49 5.49 3230.0 1
IMR-32
CHEMBL614585
 IC50 5.38 5.38 4120.0 1
PC-3
CHEMBL390
 IC50 5.34 5.34 4530.0 1
OVCAR
CHEMBL614212
 IC50 5.24 5.24 5790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 3230.0 nM 5.49 Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay -
IMR-32 IC50 = 4120.0 nM 5.38 Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay -
PC-3 IC50 = 4530.0 nM 5.34 Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay -
OVCAR IC50 = 5790.0 nM 5.24 Cytotoxicity against Homo sapiens (human) OVCAR 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