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Compound Detail

CHEMBL4100995

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

Basic Information

ChEMBL ID CHEMBL4100995
Phase Preclinical
Structure Type MOL
InChI Key SHAOFUWVZYWFRX-HJIKLVIJSA-N
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

278.7
MW (Da)
2.33
ALogP
3
HBA
1
HBD
64.3
PSA (Ų)
0.90
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 C14H15ClN2O2
MW 278.74
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.82

Activity Summary

EC50 1 meas. best 9.41
IC50 1 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 9.41 9.41 0.4 1
Androgen receptor
CHEMBL1871
 IC50 8.74 8.74 1.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.0 mL.min-1.g-1 Homo sapiens
CL 6.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 0.39 nM 9.41 Agonist activity at human AR expressed in African green monkey COS7 cells after ... 28454849
Androgen receptor IC50 = 1.8 nM 8.74 Displacement of [3H]mibolerone from human AR after 3 hrs 28454849

Literature References

PubMed DOI Target Context # Activities
28454849 10.1016/j.bmc.2017.04.018 Androgen receptor 2
28454849 10.1016/j.bmc.2017.04.018 Liver 2
28454849 10.1016/j.bmc.2017.04.018 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine