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Compound Detail

CHEMBL584096

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COc1ccc(C2CC2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584096
Phase Preclinical
Structure Type MOL
InChI Key ZNSNBIWMUJKUAF-PWAMVKLHSA-N
Parent Compound CHEMBL570756
Active Moiety CHEMBL570756
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
2.25
ALogP
7
HBA
3
HBD
112.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29ClN2O6
MW 452.94
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.21

Activity Summary

IC50 2 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.37 6.37 432.0 1
MCF7
CHEMBL387
 IC50 6.17 6.17 670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 432.0 nM 6.37 Cytotoxicity against human HeLa cells by MTT assay 19879758
MCF7 IC50 = 670.0 nM 6.17 Cytotoxicity against human MCF7 cells by MTT assay 19879758

Literature References

PubMed DOI Target Context # Activities
19879758 10.1016/j.bmcl.2009.10.064 HeLa 1
19879758 10.1016/j.bmcl.2009.10.064 MCF7 1

Data from ChEMBL 36 via Core Engine