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Compound Detail

CHEMBL433289

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COc1cc2c(cc1NC(=O)OCc1ccccc1)N=C[C@@H]1CCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433289
Phase Preclinical
Structure Type MOL
InChI Key DFEUBAFYNYKKKG-HNNXBMFYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.76
ALogP
5
HBA
1
HBD
80.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O4
MW 379.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.35

Activity Summary

IC50 3 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 5.75 5.75 1800.0 1
ADMET
CHEMBL612558
 IC50 5.5 5.5 3200.0 1
L1210
CHEMBL386
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 1800.0 nM 5.75 Tested for cytotoxicity against CH1 human ovarian cells 10354403
ADMET IC50 = 3200.0 nM 5.5 Tested for cytotoxicity against ADJ/PC6 mouse plasmacytoma 10354403
L1210 IC50 = 4500.0 nM 5.35 Tested for cytotoxicity against L1210 mouse Leukemia cell 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