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Compound Detail

CHEMBL482519

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NC(=O)CCCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482519
Phase Preclinical
Structure Type MOL
InChI Key MSRIHQUXYHTBAR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.2
MW (Da)
1.55
ALogP
4
HBA
2
HBD
98.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18BrN3O3
MW 380.24
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.70

Activity Summary

Ki 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 Ki 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase Ki = 35000.0 nM 4.46 Inhibition of Mycobacterium tuberculosis recombinant TMPK 18467107

Literature References

PubMed DOI Target Context # Activities
18467107 10.1016/j.bmc.2008.04.045 Thymidylate kinase 1
18467107 10.1016/j.bmc.2008.04.045 Vero 1
18467107 10.1016/j.bmc.2008.04.045 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine