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Compound Detail

CHEMBL4449032

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CCOC(=O)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449032
Phase Preclinical
Structure Type MOL
InChI Key RBEUBDMMAQAZKA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
5.11
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.73
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27NO3
MW 329.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 72000.0 nM 4.14 Inhibition of Thermotoga maritima membrane bound pyrophosphatase at 100 uM using... 32292570

Literature References

PubMed DOI Target Context # Activities
32292570 10.1021/acsmedchemlett.9b00537 Unchecked 1

Data from ChEMBL 36 via Core Engine