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Compound Detail

CHEMBL3358764

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Brc1ccc2[nH]c(CCC3CCCCC3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358764
Phase Preclinical
Structure Type MOL
InChI Key KOZCKNHBGNZSES-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

307.2
MW (Da)
4.84
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19BrN2
MW 307.23
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.87 4.87 13360.0 1
LLC-PK1
CHEMBL614577
 IC50 4.49 4.49 32570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 13360.0 nM 4.87 Cytotoxicity against human A549 cells assessed as growth inhibition after 120 hr... 25462221
LLC-PK1 IC50 = 32570.0 nM 4.49 Cytotoxicity against pig LLC-PK1 cells assessed as growth inhibition after 120 h... 25462221

Literature References

PubMed DOI Target Context # Activities
25462221 10.1016/j.ejmech.2014.10.031 Mycobacterium tuberculosis 3
25462221 10.1016/j.ejmech.2014.10.031 Mycobacterium tuberculosis variant bovis 1
25462221 10.1016/j.ejmech.2014.10.031 A549 1
25462221 10.1016/j.ejmech.2014.10.031 LLC-PK1 1
36804747 10.1016/j.bmc.2023.117212 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine