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Compound Detail

CHEMBL4205097

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CCn1c(/C=C/C(=O)/C=C/c2ccccn2)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205097
Phase Preclinical
Structure Type MOL
InChI Key YJEPXFUIBDNGRQ-AQASXUMVSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
3.75
ALogP
4
HBA
0
HBD
47.8
PSA (Ų)
0.67
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 C19H17N3O
MW 303.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.14

Activity Summary

IC50 4 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PWR-1E
CHEMBL4296487
 IC50 7.4 7.4 40.0 1
LNCaP
CHEMBL612518
 IC50 6.92 6.92 120.0 1
PC-3
CHEMBL390
 IC50 6.64 6.64 230.0 1
DU-145
CHEMBL613508
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PWR-1E IC50 = 40.0 nM 7.4 Antiproliferative activity against human PWR-1E cells expressing androgen recept... 28601720
LNCaP IC50 = 120.0 nM 6.92 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
DU-145 IC50 = 460.0 nM 6.34 Antiproliferative activity against human DU145 cells assessed as decrease in cel... 28601720

Literature References

PubMed DOI Target Context # Activities
28601720 10.1016/j.ejmech.2017.05.062 PC-3 2
28601720 10.1016/j.ejmech.2017.05.062 DU-145 2
28601720 10.1016/j.ejmech.2017.05.062 LNCaP 2
28601720 10.1016/j.ejmech.2017.05.062 PWR-1E 2

Data from ChEMBL 36 via Core Engine