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Compound Detail

CHEMBL347990

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CCOC(=O)c1cc([N+](=O)[O-])c(COC(=O)Nc2cc3c(c4ccccc24)C(C(=O)c2cc4cc(OC)c(OC)c(OC)c4[nH]2)CN3CCl)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL347990
Phase Preclinical
Structure Type MOL
InChI Key UWQLIBMYCQTOHG-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

720.1
MW (Da)
6.50
ALogP
12
HBA
2
HBD
176.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H34ClN5O10
MW 720.14
Aromatic Rings 5
Heavy Atoms 51
NP-Likeness -0.57

Activity Summary

IC50 3 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
V79
CHEMBL614074
 IC50 4.28 4.28 52000.0 1
SK-OV-3
CHEMBL614925
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
V79 IC50 = 52000.0 nM 4.28 Inhibitory activity was determined against V79 cell line in chinese hamster 14640560
SK-OV-3 IC50 = 98000.0 nM 4.01 Inhibitory activity was determined against SKOV3 cell line in human 14640560

Literature References

PubMed DOI Target Context # Activities
14640560 10.1021/jm030308b SK-OV-3 2
14640560 10.1021/jm030308b WiDr 2
14640560 10.1021/jm030308b V79 2
14640560 10.1021/jm030308b No relevant target 1
14640560 10.1021/jm030308b EMT6 1
14640560 10.1021/jm030308b Unchecked 1

Data from ChEMBL 36 via Core Engine