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Compound Detail

CHEMBL4450656

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CC(C)(C)c1cc(-c2cc(C(=O)Oc3ccccc3Br)no2)cc(C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450656
Phase Preclinical
Structure Type MOL
InChI Key DYIXDOYWOLFUFK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
6.92
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.32
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 C24H26BrNO3
MW 456.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10000.0 nM 5.0 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 2

Data from ChEMBL 36 via Core Engine