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Compound Detail

CHEMBL118143

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O=C(O)c1ccc2c(Cl)c(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118143
Phase Preclinical
Structure Type MOL
InChI Key COGZYQJUYQQUPC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

432.9
MW (Da)
7.03
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25ClO3
MW 432.95
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.28

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antiproliferative activity against HMVE cells 17489579

Literature References

PubMed DOI Target Context # Activities
22136251 10.1021/jm2011436 MDA-MB-231 4
15214780 10.1021/jm030524k HL-60 2
15214780 10.1021/jm030524k MDA-MB-231 2
15214780 10.1021/jm030524k NCI-H460 2
18759424 10.1021/jm800456k Unchecked 2
18759424 10.1021/jm800456k MDA-MB-231 2
18759424 10.1021/jm800456k ADMET 2
21548569 10.1021/jm200051z Unchecked 2
22136251 10.1021/jm2011436 Unchecked 2
17489579 10.1021/jm0613323 NON-PROTEIN TARGET 1
17489579 10.1021/jm0613323 Unchecked 1

Data from ChEMBL 36 via Core Engine