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Compound Detail

CHEMBL4849379

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Cc1cc(Br)c2nc(-c3nnc(-c4ccccc4)o3)cn2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4849379
Phase Preclinical
Structure Type MOL
InChI Key AVBVGCALNXYGNN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

355.2
MW (Da)
4.12
ALogP
5
HBA
0
HBD
56.2
PSA (Ų)
0.54
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 C16H11BrN4O
MW 355.20
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.51

Activity Summary

IC50 3 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.84 4.84 14500.0 1
PC-3
CHEMBL390
 IC50 4.75 4.75 17800.0 1
DU-145
CHEMBL613508
 IC50 4.72 4.72 18900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 14500.0 nM 4.84 Antiproliferative activity against human A549 cells assessed as reduction in cel... 34175586
PC-3 IC50 = 17800.0 nM 4.75 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 34175586
DU-145 IC50 = 18900.0 nM 4.72 Antiproliferative activity against human DU-145 cells assessed as reduction in c... 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