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Compound Detail

CHEMBL3818469

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Cc1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1/N=C1\C(=O)Nc2ccc(Br)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818469
Phase Preclinical
Structure Type MOL
InChI Key WWWVCBCHTCQFSX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

538.2
MW (Da)
5.67
ALogP
4
HBA
2
HBD
82.9
PSA (Ų)
0.44
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14Br2N4O2
MW 538.20
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 7.4 7.4 40.0 1
NCI-H157
CHEMBL614783
 IC50 5.63 5.63 2320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 40.0 nM 7.4 Inhibition of Jack bean urease assessed as production of ammonia after 30 mins b... -
NCI-H157 IC50 = 2320.0 nM 5.63 Antiproliferative activity against human NCI-H157 cells assessed as cell growth ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00529A Urease 2
- 10.1039/C5MD00529A Vero 1
- 10.1039/C5MD00529A NCI-H157 1

Data from ChEMBL 36 via Core Engine