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Compound Detail

CHEMBL4779235

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CCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccco3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779235
Phase Preclinical
Structure Type MOL
InChI Key QQPJMMPCZRFCFR-DTQAZKPQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
7.85
ALogP
4
HBA
0
HBD
52.2
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31NO3
MW 441.57
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 4.61 4.61 24780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 24780.0 nM 4.61 Inhibition of jack bean urease assessed as reduction in ammonia production using... 31623971

Literature References

PubMed DOI Target Context # Activities
31623971 10.1016/j.bmc.2019.115123 Urease 2

Data from ChEMBL 36 via Core Engine