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Compound Detail

CHEMBL361692

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O=C(O)C1CC1c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361692
Phase Preclinical
Structure Type MOL
InChI Key FQGRVYDSPVYIBO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
5.72
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.70
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O3
MW 388.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 4.41 4.41 39400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 39400.0 nM 4.41 Concentration of compound required for inhibition of (NB4) human promyelocytic l... 16033272

Literature References

PubMed DOI Target Context # Activities
16033272 10.1021/jm049440h IGROV-1 1
16033272 10.1021/jm049440h NON-PROTEIN TARGET 1
16033272 10.1021/jm049440h NB-4 1

Data from ChEMBL 36 via Core Engine