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Compound Detail

CHEMBL5072749

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COc1ccc2nccc(NC(=O)C3CCN(CCc4ccc(C(F)(F)F)cc4)CC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5072749
Phase Preclinical
Structure Type MOL
InChI Key FGRSEAPAGQKQBO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
4.55
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F3N4O2
MW 458.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of Mycobacterium abscessus DNA gyrase using pBR322 DNA as substrate m... 35300094

Literature References

PubMed DOI Target Context # Activities
35300094 10.1021/acsmedchemlett.1c00549 Unchecked 4
35300094 10.1021/acsmedchemlett.1c00549 Mycobacteroides abscessus 2
35300094 10.1021/acsmedchemlett.1c00549 ADMET 2
35300094 10.1021/acsmedchemlett.1c00549 No relevant target 1
35300094 10.1021/acsmedchemlett.1c00549 Mycobacterium avium 1
35300094 10.1021/acsmedchemlett.1c00549 Staphylococcus aureus 1
35300094 10.1021/acsmedchemlett.1c00549 A-375 1
35300094 10.1021/acsmedchemlett.1c00549 HT-29 1
35300094 10.1021/acsmedchemlett.1c00549 MCF7 1
35300094 10.1021/acsmedchemlett.1c00549 FaDu 1
35300094 10.1021/acsmedchemlett.1c00549 NIH3T3 1
35300094 10.1021/acsmedchemlett.1c00549 HEK293 1
35300094 10.1021/acsmedchemlett.1c00549 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine