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Compound Detail

CHEMBL4088914

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CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088914
Phase Preclinical
Structure Type MOL
InChI Key LJQBTMVNFWIQQC-RYUDHWBXSA-N
1
Targets
6
Activities
2
Assay Types
29
PK Parameters
14
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
2.45
ALogP
3
HBA
1
HBD
64.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13F3N2O2
MW 298.26
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.81

Activity Summary

EC50 3 meas. best 8.33
IC50 3 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 8.44 8.44 3.6 3
Androgen receptor
CHEMBL1871
 EC50 8.33 8.33 4.7 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 108.5 ng.hr.mL-1 Rattus norvegicus
AUC 150.5 ng.hr.mL-1 Canis lupus familiaris
AUC 118.3 ng.hr.mL-1 Macaca fascicularis
AUC 809.4 ng.hr.mL-1 Rattus norvegicus
AUC 1159.5 ng.hr.mL-1 Canis lupus familiaris
AUC 557.8 ng.hr.mL-1 Macaca fascicularis
CL 1.0 mL.min-1.g-1 Homo sapiens
CL 20.0 mL.min-1.g-1 Rattus norvegicus
CL 4.0 mL.min-1.g-1 Canis lupus familiaris
CL 3.0 mL.min-1.g-1 Mus musculus
CL 5.0 mL.min-1.g-1 Macaca mulatta
CL 15.57 mL.min-1.kg-1 Rattus norvegicus
CL 11.35 mL.min-1.kg-1 Canis lupus familiaris
CL 14.22 mL.min-1.kg-1 Macaca fascicularis
Cmax 731.24 nM Rattus norvegicus
Cmax 888.15 nM Canis lupus familiaris
Cmax 238.72 nM Macaca fascicularis
F 74.6 % Rattus norvegicus
F 76.6 % Canis lupus familiaris
F 48.1 % Macaca fascicularis
MRT 2.32 hr Rattus norvegicus
MRT 4.84 hr Canis lupus familiaris
MRT 1.72 hr Macaca fascicularis
MRT 3.06 hr Rattus norvegicus
MRT 4.34 hr Canis lupus familiaris
MRT 5.21 hr Macaca fascicularis
Tmax 0.5 hr Rattus norvegicus
Tmax 0.75 hr Canis lupus familiaris
Tmax 1.67 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 3.6 nM 8.44 Displacement of [3H]mibolerone from human AR after 3 hrs 28454849
Androgen receptor IC50 = 3.6 nM 8.44 Inhibition of Androgen receptor (unknown origin) 35063736
Androgen receptor IC50 = 3.6 nM 8.44 Binding affinity to Androgen receptor (unknown origin) 35786895
Androgen receptor EC50 = 4.7 nM 8.33 Agonist activity at human AR expressed in African green monkey COS7 cells after ... 28454849
Androgen receptor EC50 = 4.7 nM 8.33 Modulation of Androgen receptor (unknown origin) 35063736
Androgen receptor EC50 = 4.7 nM 8.33 Agonist activity at Androgen receptor (unknown origin) 35786895

Literature References

PubMed DOI Target Context # Activities
28454849 10.1016/j.bmc.2017.04.018 Rattus norvegicus 17
28454849 10.1016/j.bmc.2017.04.018 Canis familiaris 13
28454849 10.1016/j.bmc.2017.04.018 Cynomolgus monkey 9
28454849 10.1016/j.bmc.2017.04.018 Liver 4
28454849 10.1016/j.bmc.2017.04.018 Plasma 3
35063736 10.1016/j.ejmech.2022.114119 ADMET 3
28454849 10.1016/j.bmc.2017.04.018 Androgen receptor 2
28454849 10.1016/j.bmc.2017.04.018 Progesterone receptor 2
28454849 10.1016/j.bmc.2017.04.018 Rhesus monkey 2
35063736 10.1016/j.ejmech.2022.114119 Androgen receptor 2
35786895 10.1021/acs.jmedchem.2c00716 Androgen receptor 2
28454849 10.1016/j.bmc.2017.04.018 ADMET 1
28454849 10.1016/j.bmc.2017.04.018 Mineralocorticoid receptor 1
28454849 10.1016/j.bmc.2017.04.018 Glucocorticoid receptor 1

Data from ChEMBL 36 via Core Engine