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Compound Detail

CHEMBL302170

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COC1Nc2c(ccc(C)c2O)C(=O)N2C=C(/C=C/C(N)=O)C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302170
Phase Preclinical
Structure Type MOL
InChI Key YRMCBQLZVBXOSJ-SWWPKOSSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
1.24
ALogP
5
HBA
3
HBD
104.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O4
MW 329.36
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.72

Activity Summary

IC50 3 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 8.55 8.55 2.8 1
L1210
CHEMBL386
 IC50 7.66 7.66 22.0 1
CH1
CHEMBL614455
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 2.8 nM 8.55 Tested for cytotoxicity against ADJ/PC6 mouse plasmacytoma 10354403
L1210 IC50 = 22.0 nM 7.66 Tested for cytotoxicity against L1210 mouse Leukemia cell 10354403
CH1 IC50 = 320.0 nM 6.5 Tested for cytotoxicity against CH1 human ovarian cells 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