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Compound Detail

CHEMBL2237656

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CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2237656
Phase Preclinical
Structure Type MOL
InChI Key BDIXHFULZIJCLO-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
4.13
ALogP
3
HBA
0
HBD
45.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O2
MW 304.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.06

Activity Summary

IC50 4 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
IMR-32
CHEMBL614585
 IC50 5.1 5.1 8000.0 1
OVCAR
CHEMBL614212
 IC50 4.89 4.89 13000.0 1
HEp-2
CHEMBL614735
 IC50 4.77 4.77 17000.0 1
PC-3
CHEMBL390
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
IMR-32 IC50 = 8000.0 nM 5.1 Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay -
OVCAR IC50 = 13000.0 nM 4.89 Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay -
HEp-2 IC50 = 17000.0 nM 4.77 Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay -
PC-3 IC50 = 18000.0 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