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Compound Detail

CHEMBL3612953

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Cc1ccn2nc(C)c(C(=O)NCc3ccc(N4CCN(c5ccc(F)cc5)CC4)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612953
Phase Preclinical
Structure Type MOL
InChI Key YIUQAZFHIQWXJU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
4.35
ALogP
5
HBA
1
HBD
52.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28FN5O
MW 457.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 2.5 nM 8.6 Antitubercular activity against fluorescent reporter strain of Mycobacterium tub... 26191372

Literature References

PubMed DOI Target Context # Activities
26191372 10.1021/acsmedchemlett.5b00176 Mycobacterium tuberculosis 5
26191372 10.1021/acsmedchemlett.5b00176 Vero 1

Data from ChEMBL 36 via Core Engine