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Compound Detail

CHEMBL291815

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COc1cc2c(cc1O)C(=O)N1CCC[C@H]1C=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291815
Phase Preclinical
Structure Type MOL
InChI Key KZQGSWDWCRWKSC-QMMMGPOBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
1.72
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N2O3
MW 246.27
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.77

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 6.7 6.7 200.0 1
L1210
CHEMBL386
 IC50 5.57 5.57 2700.0 1
ADMET
CHEMBL612558
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 200.0 nM 6.7 Tested for cytotoxicity against CH1 human ovarian cells 10354403
L1210 IC50 = 2700.0 nM 5.57 Tested for cytotoxicity against L1210 Leukemia cell 10354403
ADMET IC50 = 2700.0 nM 5.57 Tested for cytotoxicity against ADJ/PC6 plasmacytoma 10354403

Literature References

PubMed DOI Target Context # Activities
10354403 10.1021/jm981117p Calf thymus DNA 3
10354403 10.1021/jm981117p L1210 1
10354403 10.1021/jm981117p ADMET 1
10354403 10.1021/jm981117p CH1 1

Data from ChEMBL 36 via Core Engine