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Compound Detail

CHEMBL4071306

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Cc1ccc2nc(-c3ccc(F)cc3)c(OCCCNc3ccc(F)c(C)c3)n2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071306
Phase Preclinical
Structure Type MOL
InChI Key ZKYVIAXQPAUKDD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
5.78
ALogP
4
HBA
1
HBD
38.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23F2N3O
MW 407.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.89

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Inhibition of ATP synthase in Mycobacterium smegmatis inverted membrane vesicles... 28075132

Literature References

PubMed DOI Target Context # Activities
28075132 10.1021/acs.jmedchem.6b01358 Unchecked 4
28075132 10.1021/acs.jmedchem.6b01358 Mycobacterium tuberculosis 3
28075132 10.1021/acs.jmedchem.6b01358 No relevant target 2
28075132 10.1021/acs.jmedchem.6b01358 Plasma 1

Data from ChEMBL 36 via Core Engine