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Compound Detail

CHEMBL1099086

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CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1099086
Phase Preclinical
Structure Type MOL
InChI Key DSIHXMZSDDJEHM-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

400.9
MW (Da)
1.60
ALogP
5
HBA
1
HBD
107.5
PSA (Ų)
0.75
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 C15H17ClN4O3S2
MW 400.91
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.73

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 8.0 6.955 10.0 6
LNCaP
CHEMBL612518
 IC50 6.39 6.39 410.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 21000000.0 ng.hr.mL-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 10.0 nM 8.0 Antagonist activity at AR in human bicalutamide-resistant LNCAP cells assessed a... 21050768
Androgen receptor IC50 = 12.0 nM 7.92 Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed a... 20381361
Androgen receptor IC50 = 200.0 nM 6.7 Antagonist activity at human AR expressed in human HeLa cells co-transfected wit... 21050768
Androgen receptor IC50 = 410.0 nM 6.39 Antagonist activity at AR in human LNCAP cells assessed as effect on cell prolif... 20381361
LNCaP IC50 = 410.0 nM 6.39 Antiproliferative activity against human LNCaP cells 35786895
Androgen receptor IC50 = 440.0 nM 6.36 Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 h... 20381361
Androgen receptor IC50 = 440.0 nM 6.36 Binding affinity to Androgen receptor (unknown origin) 35786895

Literature References

PubMed DOI Target Context # Activities
20381361 10.1016/j.bmc.2010.03.036 Androgen receptor 6
21050768 10.1016/j.bmc.2010.10.023 Androgen receptor 4
21050768 10.1016/j.bmc.2010.10.023 Mus musculus 2
20381361 10.1016/j.bmc.2010.03.036 Mus musculus 1
20381361 10.1016/j.bmc.2010.03.036 LNCaP 1
20381361 10.1016/j.bmc.2010.03.036 Liver microsomes 1
21050768 10.1016/j.bmc.2010.10.023 Liver microsomes 1
21050768 10.1016/j.bmc.2010.10.023 ADMET 1
21050768 10.1016/j.bmc.2010.10.023 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35786895 10.1021/acs.jmedchem.2c00716 Androgen receptor 1
35786895 10.1021/acs.jmedchem.2c00716 LNCaP 1

Data from ChEMBL 36 via Core Engine