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Compound Detail

CHEMBL3526662

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CC(C)[C@H]1c2ccc(F)cc2CC[C@]1(O)CCN(C)CCCc1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3526662
Phase Preclinical
Structure Type MOL
InChI Key XTFWUNVBJAOKDW-UIOOFZCWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
5.07
ALogP
3
HBA
2
HBD
52.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34FN3O
MW 423.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.48

Activity Summary

Ki 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 Ki 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 Ki = 820.0 nM 6.09 Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculosomes in pr... 21447734

Literature References

PubMed DOI Target Context # Activities
21447734 10.1124/dmd.111.038505 Cytochrome P450 3A4 6

Data from ChEMBL 36 via Core Engine