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Compound Detail

CHEMBL3331403

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C=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccc(F)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331403
Phase Preclinical
Structure Type MOL
InChI Key QUJJYSQTTBJYPI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.57
ALogP
6
HBA
0
HBD
68.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17FN4O2
MW 388.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.23 5.23 5870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 5870.0 nM 5.23 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as ... 25129868

Literature References

PubMed DOI Target Context # Activities
25129868 10.1016/j.ejmech.2014.08.009 Mycobacterium tuberculosis 3

Data from ChEMBL 36 via Core Engine