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Compound Detail

CHEMBL9337

RU-58841
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CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9337
Name RU-58841
Phase Preclinical
Structure Type MOL
InChI Key ARBYGDBJECGMGA-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
1
PK Parameters
19
Publications
0
Known Names

Molecular Properties

369.3
MW (Da)
2.90
ALogP
4
HBA
1
HBD
84.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18F3N3O3
MW 369.34
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.01

Activity Summary

IC50 7 meas. best 7.8
Ki 3 meas. best 7.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.8 7.635 15.9 6
Androgen receptor
CHEMBL3072
 Ki 7.59 7.5833 25.7 3
Progesterone receptor
CHEMBL208
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.2 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 15.9 nM 7.8 Displacement of [3H]dihydrotestosterone from human androgen receptor expressed i... 17766112
Androgen receptor IC50 = 16.0 nM 7.8 Displacement of [3H]DHT from human cloned androgen receptor expressed in insect ... 19286380
Androgen receptor IC50 = 16.0 nM 7.8 Displacement of [3H]dihydrotestosterone from human androgen receptor expressed i... 18921992
Androgen receptor Ki = 25.7 nM 7.59 Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventr... 15715462
Androgen receptor Ki = 26.0 nM 7.58 Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibo... 11327585
Androgen receptor Ki = 26.0 nM 7.58 Inhibition of rat prostate cytosolic androgen receptor 15454212
Androgen receptor IC50 = 31.1 nM 7.51 Antagonist activity at human androgen receptor expressed in MDA-MB-453 cells 17766112
Androgen receptor IC50 = 32.0 nM 7.5 Antagonist activity at human androgen receptor expressed in human MDA-MB-231 cel... 19286380
Androgen receptor IC50 = 40.0 nM 7.4 Antagonist activity against human androgen receptor expressed in human MDA-MB-45... 18921992
Progesterone receptor IC50 = 1000.0 nM 6.0 Inhibition of progesterone receptor 18921992

Literature References

PubMed DOI Target Context # Activities
18921992 10.1021/jm8009316 Androgen receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
11327585 10.1016/s0960-894x(01)00146-9 Androgen receptor 2
19286380 10.1016/j.bmcl.2009.02.104 Androgen receptor 2
17766112 10.1016/j.bmcl.2007.07.059 Androgen receptor 2
17766112 10.1016/j.bmcl.2007.07.059 Syrian golden hamster 1
17827000 10.1016/j.bmcl.2007.07.075 Syrian golden hamster 1
19201190 10.1016/j.bmcl.2009.01.063 Syrian golden hamster 1
17764935 10.1016/j.bmcl.2007.08.034 Syrian golden hamster 1
18921992 10.1021/jm8009316 Progesterone receptor 1
18921992 10.1021/jm8009316 Syrian golden hamster 1
19963379 10.1016/j.bmcl.2009.11.039 Skin 1
19963379 10.1016/j.bmcl.2009.11.039 No relevant target 1
21831636 10.1016/j.bmcl.2011.07.048 Syrian golden hamster 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
15454212 10.1016/j.bmcl.2004.08.031 Androgen receptor 1
15715462 10.1021/jm0495879 Androgen receptor 1

Data from ChEMBL 36 via Core Engine