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Compound Detail

CHEMBL4206838

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CCC(C)n1ccnc1/C=C/C(=O)/C=C/c1sc(C)nc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206838
Phase Preclinical
Structure Type MOL
InChI Key MDSTXUAXFNIBBZ-KQQUZDAGSA-N
7
Targets
7
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
4.93
ALogP
5
HBA
0
HBD
47.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18F3N3OS
MW 369.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.03

Activity Summary

IC50 7 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PWR-1E
CHEMBL4296487
 IC50 6.96 6.96 110.0 1
LNCaP
CHEMBL612518
 IC50 6.66 6.66 220.0 1
PC-3
CHEMBL390
 IC50 6.64 6.64 230.0 1
VCaP
CHEMBL4296508
 IC50 6.46 6.46 350.0 1
DU-145
CHEMBL613508
 IC50 6.46 6.46 350.0 1
Unchecked
CHEMBL612545
 IC50 6.43 6.43 370.0 1
CWR22R
CHEMBL612657
 IC50 6.07 6.07 850.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 24704.65 ng.hr.mL-1 Rattus norvegicus
Cmax 5270.0 nM Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PWR-1E IC50 = 110.0 nM 6.96 Antiproliferative activity against human PWR-1E cells expressing androgen recept... 28601720
LNCaP IC50 = 220.0 nM 6.66 Antiproliferative activity against human LNCAP cells assessed as decrease in cel... 28601720
PC-3 IC50 = 230.0 nM 6.64 Antiproliferative activity against human PC3 cells assessed as decrease in cell ... 28601720
VCaP IC50 = 350.0 nM 6.46 Antiproliferative activity against human VCaP cells expressing androgen receptor... 28601720
DU-145 IC50 = 350.0 nM 6.46 Antiproliferative activity against human DU145 cells assessed as decrease in cel... 28601720
Unchecked IC50 = 370.0 nM 6.43 Antiproliferative activity against human LNCaP95 cells expressing androgen recep... 28601720
CWR22R IC50 = 850.0 nM 6.07 Antiproliferative activity against human 22Rv1 cells expressing androgen recepto... 28601720

Literature References

PubMed DOI Target Context # Activities
28601720 10.1016/j.ejmech.2017.05.062 PC-3 24
28601720 10.1016/j.ejmech.2017.05.062 ADMET 7
28601720 10.1016/j.ejmech.2017.05.062 Rattus norvegicus 4
28601720 10.1016/j.ejmech.2017.05.062 PWR-1E 2
28601720 10.1016/j.ejmech.2017.05.062 LNCaP 2
28601720 10.1016/j.ejmech.2017.05.062 DU-145 2
28601720 10.1016/j.ejmech.2017.05.062 No relevant target 1
28601720 10.1016/j.ejmech.2017.05.062 CWR22R 1
28601720 10.1016/j.ejmech.2017.05.062 VCaP 1
28601720 10.1016/j.ejmech.2017.05.062 Unchecked 1

Data from ChEMBL 36 via Core Engine