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Compound Detail

CHEMBL3764186

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CC(C)n1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2C(C)C)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764186
Phase Preclinical
Structure Type MOL
InChI Key UAOJOLLSGKOPEC-LKKCPLPWSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
6.40
ALogP
5
HBA
0
HBD
52.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N4O
MW 424.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.30

Activity Summary

IC50 5 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.44 6.44 360.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.16 6.1 700.0 2
PWR-1E
CHEMBL4296487
 IC50 6.1 6.1 800.0 1
LNCaP
CHEMBL612518
 IC50 5.89 5.89 1290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 360.0 nM 6.44 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 26827161
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 Antiproliferative activity against human PC3 cells assessed as inhibition of cel... 26827161
PWR-1E IC50 = 800.0 nM 6.1 Antiproliferative activity against human PWR-1E cells after 3 days by WST-1 assa... 28388523
NON-PROTEIN TARGET IC50 = 910.0 nM 6.04 Antiproliferative activity against human DU145 cells assessed as inhibition of c... 26827161
LNCaP IC50 = 1290.0 nM 5.89 Antiproliferative activity against human LNCAP cells assessed as inhibition of c... 26827161

Literature References

PubMed DOI Target Context # Activities
26827161 10.1016/j.ejmech.2016.01.017 PC-3 30
26827161 10.1016/j.ejmech.2016.01.017 NON-PROTEIN TARGET 6
26827161 10.1016/j.ejmech.2016.01.017 LNCaP 4
26827161 10.1016/j.ejmech.2016.01.017 HeLa 4
28388523 10.1016/j.ejmech.2017.03.067 PWR-1E 2
26827161 10.1016/j.ejmech.2016.01.017 ADMET 1
26827161 10.1016/j.ejmech.2016.01.017 DU-145 1

Data from ChEMBL 36 via Core Engine