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Compound Detail

CHEMBL116238

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Cc1c(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)ccc2cc(C(=O)O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116238
Phase Preclinical
Structure Type MOL
InChI Key JUEOREMQNABTLC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
6.69
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.50
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 C28H28O3
MW 412.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.32

Activity Summary

IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 340.0 nM 6.47 Growth inhibition of HMVE cells after 72 hrs by alamar blue method 18759424

Literature References

PubMed DOI Target Context # Activities
22136251 10.1021/jm2011436 KG-1 4
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
17489579 10.1021/jm0613323 KG-1 2
18759424 10.1021/jm800456k Unchecked 2
18759424 10.1021/jm800456k MDA-MB-231 2
18759424 10.1021/jm800456k ADMET 2
22136251 10.1021/jm2011436 Unchecked 2
15214780 10.1021/jm030524k MCF7 1
15214780 10.1021/jm030524k BT-20 1

Data from ChEMBL 36 via Core Engine