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Compound Detail

CHEMBL4212601

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CC(C)n1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212601
Phase Preclinical
Structure Type MOL
InChI Key PKQZPEWHKGKEEB-WGDLNXRISA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
4.69
ALogP
5
HBA
0
HBD
52.7
PSA (Ų)
0.61
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 C21H24N4O
MW 348.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.90

Activity Summary

IC50 4 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PWR-1E
CHEMBL4296487
 IC50 7.52 7.52 30.0 1
DU-145
CHEMBL613508
 IC50 6.89 6.89 130.0 1
PC-3
CHEMBL390
 IC50 6.75 6.75 180.0 1
LNCaP
CHEMBL612518
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PWR-1E IC50 = 30.0 nM 7.52 Antiproliferative activity against human PWR-1E cells expressing androgen recept... 28601720
DU-145 IC50 = 130.0 nM 6.89 Antiproliferative activity against human DU145 cells assessed as decrease in cel... 28601720
PC-3 IC50 = 180.0 nM 6.75 Antiproliferative activity against human PC3 cells assessed as decrease in cell ... 28601720
LNCaP IC50 = 260.0 nM 6.58 Antiproliferative activity against human LNCAP 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