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Compound Detail

CHEMBL433491

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CCCCOC1CC[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433491
Phase Preclinical
Structure Type MOL
InChI Key FDSPBNWXVRMSHO-CHPOKUKFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
2.86
ALogP
5
HBA
1
HBD
71.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N2O4
MW 318.37
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.72

Activity Summary

IC50 3 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 6.37 6.37 430.0 1
ADMET
CHEMBL612558
 IC50 5.89 5.89 1300.0 1
L1210
CHEMBL386
 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 = 430.0 nM 6.37 Tested for cytotoxicity against CH1 human ovarian cells 10354403
ADMET IC50 = 1300.0 nM 5.89 Tested for cytotoxicity against ADJ/PC6 plasmacytoma 10354403
L1210 IC50 = 2700.0 nM 5.57 Tested for cytotoxicity against L1210 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