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Compound Detail

CHEMBL115897

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O=C1Nc2ccc(Br)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115897
Phase Preclinical
Structure Type MOL
InChI Key MBVCESWADCIXJN-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

226.0
MW (Da)
1.58
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H4BrNO2
MW 226.03
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.20

Activity Summary

IC50 4 meas. best 4.19
Ki 3 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.88 5.38 1320.0 2
Liver carboxylesterase 1
CHEMBL2265
 Ki 4.5 4.5 31700.0 1
Protein-glutamine gamma-glutamyltransferase
CHEMBL2730
 IC50 4.19 4.19 65000.0 1
U-937
CHEMBL612794
 IC50 4.19 4.19 64500.0 2
Unchecked
CHEMBL612545
 IC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1320.0 nM 5.88 Inhibition of rabbit liver carboxylesterase expressed in sf21 cells 17378546
Unchecked Ki = 13300.0 nM 4.88 Inhibition of human intestinal carboxylesterase expressed in sf21 cells 17378546
Liver carboxylesterase 1 Ki = 31700.0 nM 4.5 Inhibition of human liver CE1 expressed in sf21 cells 17378546
U-937 IC50 = 64500.0 nM 4.19 Cytotoxicity against human U937 cells 17088067
U-937 IC50 = 64565.42 nM 4.19 Anticancer activity against human U937 cells by MTS assay 20056518
Protein-glutamine gamma-glutamyltransferase IC50 = 65000.0 nM 4.19 Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-c... 21215619
Unchecked IC50 = 72000.0 nM 4.14 Inhibition of Mycobacterium tuberculosis His6-tagged MabA expressed in Escherich... 32505086

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4888484 Plasmodium falciparum 4
17378546 10.1021/jm061471k Unchecked 2
24185378 10.1016/j.ejmech.2013.10.045 NCI-H460 1
26890120 10.1016/j.ejmech.2015.12.050 Jurkat 1
24360564 10.1016/j.bmcl.2013.12.001 K562 1
24360564 10.1016/j.bmcl.2013.12.001 HepG2 1
24360564 10.1016/j.bmcl.2013.12.001 HT-29 1
24316352 10.1016/j.bmc.2013.11.028 Replicase polyprotein 1ab 1
24185378 10.1016/j.ejmech.2013.10.045 SW-620 1
24185378 10.1016/j.ejmech.2013.10.045 MCF7 1
24185378 10.1016/j.ejmech.2013.10.045 PC-3 1
24185378 10.1016/j.ejmech.2013.10.045 ASPC1 1
14505663 10.1016/s0960-894x(03)00756-x Cruzipain 1
21215619 10.1016/j.bmcl.2010.12.037 Protein-glutamine gamma-glutamyltransferase 1
20056518 10.1016/j.ejmech.2009.12.010 U-937 1
17088067 10.1016/j.bmc.2006.10.035 U-937 1
17378546 10.1021/jm061471k Liver carboxylesterase 1 1
17378546 10.1021/jm061471k Cholinesterase 1
17378546 10.1021/jm061471k Acetylcholinesterase 1
14505663 10.1016/s0960-894x(03)00756-x Rhodesain 1

Data from ChEMBL 36 via Core Engine