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Compound Detail

CHEMBL5284254

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O=C(CC1C(=O)NC(=S)NC1=O)NCCNC(=O)CC1C(=O)NC(=S)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5284254
Phase Preclinical
Structure Type MOL
InChI Key RRKHLALSLZTRBJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
-3.71
ALogP
8
HBA
6
HBD
174.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N6O6S2
MW 428.45
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.53 4.53 29820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 29820.0 nM 4.53 Inhibition of urease (unknown origin) incubated for 30 mins by microplate reader... 32992246

Literature References

PubMed DOI Target Context # Activities
32992246 10.1016/j.bmc.2020.115759 Unchecked 1
32992246 10.1016/j.bmc.2020.115759 Klebsiella pneumoniae 1

Data from ChEMBL 36 via Core Engine