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Compound Detail

CHEMBL443225

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O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443225
Phase Preclinical
Structure Type MOL
InChI Key XLZUQRKZHCRBKQ-GQCTYLIASA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.76
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.65
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 C25H25FO3
MW 392.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.07

Activity Summary

IC50 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 6.77 6.77 170.0 1
IGROV-1
CHEMBL613984
 IC50 6.7 6.7 200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 170.0 nM 6.77 Concentration of compound required for inhibition of (NB4) human promyelocytic l... 16033272
IGROV-1 IC50 = 200.0 nM 6.7 Concentration of compound required for inhibition of (IGROV-1) human ovarian car... 16033272
NON-PROTEIN TARGET IC50 = 430.0 nM 6.37 Concentration of compound required for inhibition of (IGROV-1/Pt1) human cisplat... 16033272

Literature References

PubMed DOI Target Context # Activities
16033272 10.1021/jm049440h IGROV-1 2
22136251 10.1021/jm2011436 MDA-MB-231 2
22136251 10.1021/jm2011436 Unchecked 2
16033272 10.1021/jm049440h NON-PROTEIN TARGET 1
16033272 10.1021/jm049440h NB-4 1

Data from ChEMBL 36 via Core Engine