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Compound Detail

CHEMBL17192

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C/C=C1\C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17192
Phase Preclinical
Structure Type MOL
InChI Key MQCBKXNWUKLOOH-RZCNENHTSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
2.28
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O3
MW 272.30
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.59

Activity Summary

IC50 3 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 9.89 9.89 0.1 1
ADMET
CHEMBL612558
 IC50 8.74 8.74 1.8 1
L1210
CHEMBL386
 IC50 8.43 8.43 3.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 0.13 nM 9.89 Tested for cytotoxicity against CH1 human ovarian cells 10354403
ADMET IC50 = 1.8 nM 8.74 Tested for cytotoxicity against ADJ/PC6 plasmacytoma 10354403
L1210 IC50 = 3.7 nM 8.43 Tested for cytotoxicity against L1210 Leukemia cell 10354403

Literature References

PubMed DOI Target Context # Activities
14971896 10.1021/jm030897l Nucleic Acid 4
10354403 10.1021/jm981117p Calf thymus DNA 3
14971896 10.1021/jm030897l K562 2
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