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Compound Detail

CHEMBL2088013

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O=C(Nc1ccc(Br)cc1)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2088013
Phase Preclinical
Structure Type MOL
InChI Key RLACRPKMRNEAIU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

326.6
MW (Da)
4.06
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9BrClNO2
MW 326.58
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.43

Activity Summary

IC50 3 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.5 5.5 3140.0 1
Leishmania donovani
CHEMBL367
 IC50 5.42 5.42 3830.0 1
HepG2
CHEMBL395
 IC50 4.8 4.8 15720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3140.0 nM 5.5 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28126437
Leishmania donovani IC50 = 3830.0 nM 5.42 Antileishmanial activity against Leishmania donovani amastigotes infected in J77... 36565533
HepG2 IC50 = 15720.0 nM 4.8 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 24953953

Literature References

PubMed DOI Target Context # Activities
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium kansasii 6
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium kansasii 6
24045008 10.1016/j.bmc.2013.08.029 Staphylococcus aureus 4
24953953 10.1016/j.bmc.2014.05.064 Unchecked 4
36565533 10.1016/j.ejmech.2022.114996 ADMET 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium tuberculosis 2
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium avium 2
28126437 10.1016/j.bmc.2017.01.016 Mycobacterium tuberculosis 2
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium avium 2
24953953 10.1016/j.bmc.2014.05.064 Mycobacterium tuberculosis 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium kansasii 2
22907036 10.1016/j.ejmech.2012.07.044 Mycobacterium avium 2
24045008 10.1016/j.bmc.2013.08.029 Bacillus cereus 1
24045008 10.1016/j.bmc.2013.08.029 Clostridium perfringens 1
24045008 10.1016/j.bmc.2013.08.029 Pasteurella multocida 1
24045008 10.1016/j.bmc.2013.08.029 Mycolicibacterium smegmatis 1
24953953 10.1016/j.bmc.2014.05.064 HepG2 1
24045008 10.1016/j.bmc.2013.08.029 Mycobacterium marinum 1
24045008 10.1016/j.bmc.2013.08.029 Mycobacterium kansasii 1
28126437 10.1016/j.bmc.2017.01.016 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine