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Compound Detail

CHEMBL3786043

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CC1(C)CCC(C)(C)c2cc(Sc3ccc(CC(=O)O)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786043
Phase Preclinical
Structure Type MOL
InChI Key BTDWGEWFAMYFFS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
5.81
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.75
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 C22H26O2S
MW 354.52
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.01

Activity Summary

IC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 26A1
CHEMBL5141
 IC50 4.97 4.97 10600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 26A1 IC50 = 10600.0 nM 4.97 Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using ... 26918322

Literature References

PubMed DOI Target Context # Activities
26918322 10.1021/acs.jmedchem.5b01780 Cytochrome P450 26A1 1
26918322 10.1021/acs.jmedchem.5b01780 Cytochrome P450 26B1 1

Data from ChEMBL 36 via Core Engine