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Compound Detail

CHEMBL4127131

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O=S(=O)(C(F)F)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127131
Phase Preclinical
Structure Type MOL
InChI Key XAWXPPABSHMGQQ-OWOJBTEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
3.92
ALogP
5
HBA
0
HBD
58.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F3N4O2S
MW 476.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 5.0 nM 8.3 Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... 29803730

Literature References

PubMed DOI Target Context # Activities
29803730 10.1016/j.bmcl.2018.05.040 Steroid 17-alpha-hydroxylase/17,20 lyase 1

Data from ChEMBL 36 via Core Engine