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Compound Detail

CHEMBL4128368

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

Basic Information

ChEMBL ID CHEMBL4128368
Phase Preclinical
Structure Type MOL
InChI Key YWPJEUFWPODNLT-OWOJBTEDSA-N
5
Targets
8
Activities
1
Assay Types
18
PK Parameters
6
Publications
0
Known Names

Molecular Properties

491.5
MW (Da)
5.03
ALogP
4
HBA
0
HBD
53.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21F4N3O2S
MW 491.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.98

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 8.7 8.5 2.0 2
Steroid 21-hydroxylase
CHEMBL2759
 IC50 6.5 6.5 316.0 1
Aromatase
CHEMBL1978
 IC50 6.0 6.0 1000.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 5.82 5.82 1500.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.03 5.03 9360.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 815.0 ng.hr.mL-1 Cavia porcellus
AUC 2452.0 ng.hr.mL-1 Cavia porcellus
AUC 1646.0 ng.hr.mL-1 Cavia porcellus
AUC 2453.0 ng.hr.mL-1 Cavia porcellus
CL 20.9 mL.min-1.kg-1 Cavia porcellus
Cmax 413.01 nM Cavia porcellus
Cmax 551.36 nM Cavia porcellus
Cmax 551.36 nM Cavia porcellus
F 22.1 % Cavia porcellus
F 22.08 % Cavia porcellus
T1/2 1.0 hr Cavia porcellus
T1/2 5.0 hr Cavia porcellus
T1/2 5.25 hr Cavia porcellus
T1/2 5.3 hr Cavia porcellus
Tmax 0.2 hr Cavia porcellus
Tmax 3.33 hr Cavia porcellus
Tmax 3.33 hr Cavia porcellus
Vd 9.1 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 = 2.0 nM 8.7 Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... 29803730
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 5.0 nM 8.3 Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells ... -
Steroid 21-hydroxylase IC50 = 316.0 nM 6.5 Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells ... -
Aromatase IC50 = 1000.0 nM 6.0 Inhibition of CYP19 (unknown origin) by Becton Dickinson aromatase assay 29803730
Aromatase IC50 = 1000.0 nM 6.0 Inhibition of CYP19 (unknown origin) -
Cytochrome P450 11B1, mitochondrial IC50 = 1500.0 nM 5.82 Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cell... -
Cytochrome P450 3A4 IC50 = 9360.0 nM 5.03 Inhibition of human CYP3A4 using testosterone as substrate by LC-MS/MS analysis 29803730
Cytochrome P450 3A4 IC50 = 9360.0 nM 5.03 Inhibition of CYP3A4 (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