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Compound Detail

CHEMBL517254

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CC1(C)CC(c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc2O)CC(C)(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517254
Phase Preclinical
Structure Type MOL
InChI Key YTQGGDYHWAJRPG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
7.23
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.49
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 C27H30O3
MW 402.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.54

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 500.0 nM 6.3 Growth inhibition of HMVE cells after 72 hrs by alamar blue method 18759424

Literature References

PubMed DOI Target Context # Activities
18759424 10.1021/jm800456k Unchecked 2
18759424 10.1021/jm800456k MDA-MB-231 2
18759424 10.1021/jm800456k ADMET 2

Data from ChEMBL 36 via Core Engine