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Compound Detail

CHEMBL3677971

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O=C1N(c2cc(C3CC3)nc(C(F)(F)F)c2)CCN1c1cnccc1C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3677971
Phase Preclinical
Structure Type MOL
InChI Key QZKKDUOKOCMLKP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
4.70
ALogP
3
HBA
0
HBD
49.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F3N4O
MW 388.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.06

Activity Summary

IC50 2 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 8.32 8.32 4.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 4.75 nM 8.32 Inhibition Assay: Assay method was adopted from a published protocol with some m... -
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 4.75 nM 8.32 CYP17-Lyase Assay: Assay method was adopted from a published protocol with some ... -

Data from ChEMBL 36 via Core Engine