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Compound Detail

CHEMBL4130000

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O=C(CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)o1)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4130000
Phase Preclinical
Structure Type MOL
InChI Key IZLQFPOKCNWPDV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.49
ALogP
8
HBA
2
HBD
110.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N5O3S2
MW 465.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.43

Activity Summary

IC50 1 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL5325
 IC50 5.53 5.53 2950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 2950.0 nM 5.53 Inhibition of Campylobacter pylori urease preincubated for 5 mins followed by ur... 29903414

Literature References

PubMed DOI Target Context # Activities
29903414 10.1016/j.bmc.2018.06.005 Urease 2

Data from ChEMBL 36 via Core Engine