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Compound Detail

CHEMBL4865800

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Cc1cc(Br)c2nc(-c3nnc(-c4ccc(Br)cc4)o3)cn2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865800
Phase Preclinical
Structure Type MOL
InChI Key OKNNACQAOBJBNY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

434.1
MW (Da)
4.88
ALogP
5
HBA
0
HBD
56.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10Br2N4O
MW 434.09
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.50

Activity Summary

IC50 3 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.65 4.65 22300.0 1
A549
CHEMBL392
 IC50 4.63 4.63 23400.0 1
PC-3
CHEMBL390
 IC50 4.61 4.61 24500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 22300.0 nM 4.65 Antiproliferative activity against human DU-145 cells assessed as reduction in c... 34175586
A549 IC50 = 23400.0 nM 4.63 Antiproliferative activity against human A549 cells assessed as reduction in cel... 34175586
PC-3 IC50 = 24500.0 nM 4.61 Antiproliferative activity against human PC-3 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