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Compound Detail

CHEMBL4877553

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COc1ccc(-c2nnc(-c3cn4cccc(C)c4n3)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877553
Phase Preclinical
Structure Type MOL
InChI Key WXCZROCICVZFFH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
3.37
ALogP
6
HBA
0
HBD
65.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4O2
MW 306.33
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.67

Activity Summary

IC50 3 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.97 4.97 10800.0 1
PC-3
CHEMBL390
 IC50 4.93 4.93 11800.0 1
A549
CHEMBL392
 IC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 10800.0 nM 4.97 Antiproliferative activity against human DU-145 cells assessed as reduction in c... 34175586
PC-3 IC50 = 11800.0 nM 4.93 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 34175586
A549 IC50 = 12800.0 nM 4.89 Antiproliferative activity against human A549 cells assessed as reduction in cel... 34175586

Literature References

PubMed DOI Target Context # Activities
34175586 10.1016/j.bmc.2021.116277 A549 1
34175586 10.1016/j.bmc.2021.116277 PC-3 1
34175586 10.1016/j.bmc.2021.116277 DU-145 1

Data from ChEMBL 36 via Core Engine