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Compound Detail

CHEMBL3818613

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

Basic Information

ChEMBL ID CHEMBL3818613
Phase Preclinical
Structure Type MOL
InChI Key OLZYCNWAKKJFCL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

540.5
MW (Da)
2.63
ALogP
8
HBA
4
HBD
191.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16N4O8S2
MW 540.54
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 5.41 5.41 3880.0 1
Urease
CHEMBL4161
 IC50 4.6 4.6 25200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 3880.0 nM 5.41 Antiproliferative activity against human NCI-H157 cells assessed as cell growth ... -
Urease IC50 = 25200.0 nM 4.6 Inhibition of Jack bean urease assessed as production of ammonia after 30 mins b... -

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