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Compound Detail

CHEMBL4129721

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CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129721
Phase Preclinical
Structure Type MOL
InChI Key BYVNLFVVHPQJKJ-NSCUHMNNSA-N
5
Targets
8
Activities
1
Assay Types
18
PK Parameters
6
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.73
ALogP
3
HBA
0
HBD
36.4
PSA (Ų)
0.59
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 C25H24FN3O
MW 401.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.13

Activity Summary

IC50 8 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 8.34 8.34 4.6 2
Steroid 21-hydroxylase
CHEMBL2759
 IC50 6.37 6.37 430.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.16 6.16 695.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 5.92 5.92 1200.0 1
Aromatase
CHEMBL1978
 IC50 5.0 5.0 10000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 586.0 ng.hr.mL-1 Cavia porcellus
AUC 14890.0 ng.hr.mL-1 Cavia porcellus
AUC 8231.0 ng.hr.mL-1 Cavia porcellus
AUC 14891.0 ng.hr.mL-1 Cavia porcellus
CL 28.5 mL.min-1.kg-1 Cavia porcellus
Cmax 328.78 nM Cavia porcellus
Cmax 2535.56 nM Cavia porcellus
Cmax 2535.56 nM Cavia porcellus
F 184.2 % Cavia porcellus
F 184.21 % Cavia porcellus
T1/2 1.0 hr Cavia porcellus
T1/2 6.0 hr Cavia porcellus
T1/2 6.0 hr Cavia porcellus
T1/2 6.0 hr Cavia porcellus
Tmax 0.1 hr Cavia porcellus
Tmax 3.0 hr Cavia porcellus
Tmax 3.0 hr Cavia porcellus
Vd 14.8 L.kg-1 Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 4.6 nM 8.34 Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... 29803730
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 4.6 nM 8.34 Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... -
Steroid 21-hydroxylase IC50 = 430.0 nM 6.37 Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... -
Cytochrome P450 3A4 IC50 = 695.0 nM 6.16 Inhibition of human CYP3A4 using testosterone as substrate by LC-MS/MS analysis 29803730
Cytochrome P450 3A4 IC50 = 695.0 nM 6.16 Inhibition of CYP3A4 (unknown origin) -
Cytochrome P450 11B1, mitochondrial IC50 = 1200.0 nM 5.92 Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cell... -
Aromatase IC50 = 10000.0 nM 5.0 Inhibition of CYP19 (unknown origin) by Becton Dickinson aromatase assay 29803730
Aromatase IC50 = 10000.0 nM 5.0 Inhibition of CYP19 (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
29803730 10.1016/j.bmcl.2018.05.040 Cavia porcellus 11
29803730 10.1016/j.bmcl.2018.05.040 Unchecked 2
29803730 10.1016/j.bmcl.2018.05.040 Steroid 17-alpha-hydroxylase/17,20 lyase 1
29803730 10.1016/j.bmcl.2018.05.040 Aromatase 1
29803730 10.1016/j.bmcl.2018.05.040 Cytochrome P450 3A4 1
29803730 10.1016/j.bmcl.2018.05.040 ADMET 1

Data from ChEMBL 36 via Core Engine