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Compound Detail

CHEMBL4444904

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C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444904
Phase Preclinical
Structure Type MOL
InChI Key CFSAYQVTXBMPRF-IBGZPJMESA-N
2
Targets
15
Activities
3
Assay Types
7
PK Parameters
19
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
4.06
ALogP
4
HBA
2
HBD
78.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F4N3O2
MW 405.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.61

Activity Summary

Ki 8 meas. best 7.11
IC50 6 meas. best 8.22
Kd 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 8.22 7.2617 6.0 6
Androgen receptor
CHEMBL1871
 Ki 7.11 6.6471 78.0 7
Androgen receptor
CHEMBL3072
 Ki 6.57 6.57 267.0 1
Androgen receptor
CHEMBL1871
 Kd 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 57.26 mL.min-1.kg-1 Mus musculus
CL 5614.0 mL.min-1.g-1 Mus musculus
T1/2 0.2018 hr Mus musculus
T1/2 0.2018 hr Mus musculus
T1/2 0.2 hr Mus musculus
T1/2 0.2058 hr Mus musculus
T1/2 0.2057 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 6.05 nM 8.22 Antagonist activity at AR F876L mutant (unknown origin) expressed in COS cells c... 36825758
Androgen receptor Ki = 78.0 nM 7.11 Displacement of [3H]-mibolerone from GST-tagged human AR-LBD expressed in HEK293... 32546299
Androgen receptor IC50 = 85.0 nM 7.07 Antagonist activity at human androgen receptor expressed in HEK293 cells assesse... 30525603
Androgen receptor IC50 = 85.0 nM 7.07 Antagonist activity at human androgen receptor expressed in HEK-293 cells harbor... 34269581
Androgen receptor IC50 = 85.0 nM 7.07 Antagonist activity at CMV-tagged full length wild type human AR expressed in HE... 36825758
Androgen receptor IC50 = 85.1 nM 7.07 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor IC50 = 85.1 nM 7.07 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor Ki = 267.0 nM 6.57 Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen r... 30525603
Androgen receptor Ki = 267.0 nM 6.57 Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competit... 34269581
Androgen receptor Ki = 267.39 nM 6.57 Binding affinity to GST tagged AR LBD (unknown orign) by radioligand binding ass... 36459083
Androgen receptor Ki = 267.0 nM 6.57 Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domai... 36825758
Androgen receptor Ki = 267.0 nM 6.57 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor Ki = 267.0 nM 6.57 Affinity Assay: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagg... -
Androgen receptor Ki = 267.0 nM 6.57 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor Kd = 1300.0 nM 5.89 Inhibition of androgen receptor AF1 domain (141 to 486 residues) (unknown origin... 32352776

Literature References

PubMed DOI Target Context # Activities
36825758 10.1021/acs.jmedchem.2c01858 ADMET 23
36825758 10.1021/acs.jmedchem.2c01858 Androgen receptor 6
30525603 10.1021/acs.jmedchem.8b00973 Androgen receptor 5
34269581 10.1021/acs.jmedchem.1c00439 Androgen receptor 4
36825758 10.1021/acs.jmedchem.2c01858 Rattus norvegicus 3
34269581 10.1021/acs.jmedchem.1c00439 ADMET 2
33095584 10.1021/acs.jmedchem.0c00943 ADMET 2
32546299 10.1016/j.bmc.2020.115554 Androgen receptor 1
32352776 10.1021/acs.jmedchem.0c00093 Androgen receptor 1
30525603 10.1021/acs.jmedchem.8b00973 Unchecked 1
35786895 10.1021/acs.jmedchem.2c00716 Androgen receptor 1
35786895 10.1021/acs.jmedchem.2c00716 MR49F 1
36459083 10.1021/acs.jmedchem.2c01487 Androgen receptor 1
36459083 10.1021/acs.jmedchem.2c01487 ADMET 1
36459083 10.1021/acs.jmedchem.2c01487 LNCaP 1
30525603 10.1021/acs.jmedchem.8b00973 Progesterone receptor 1
30525603 10.1021/acs.jmedchem.8b00973 Mus musculus 1
30525603 10.1021/acs.jmedchem.8b00973 MR49F 1
36825758 10.1021/acs.jmedchem.2c01858 No relevant target 1

Data from ChEMBL 36 via Core Engine