Compound Detail

CHEMBL432748

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O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(=O)n1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL432748
Phase	Preclinical
Structure Type	MOL
InChI Key	IMEHGFVLYXZUAZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

257.6

MW (Da)

0.49

ALogP

HBA

HBD

118.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.1

IC50 3 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	8.1	8.1	8.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	8.1	8.1	7.9	1
Glutamate NMDA receptor CHEMBL1907608	Ki	5.96	5.2	1100.0	2
Glutamate receptor ionotropic, NMDA 1 CHEMBL330	Ki	5.96	5.96	1100.0	1
Glutamate receptor ionotropic, AMPA CHEMBL2093871	Ki	5.89	5.215	1300.0	2
Unchecked CHEMBL612545	Ki	5.89	5.89	1300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.77	5.77	1700.0	1
Glutamate receptor ionotropic, kainate CHEMBL2094119	IC50	4.72	4.72	19200.0	1
Unchecked CHEMBL612545	IC50	4.72	4.72	19100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 9	Ki	=	7.9	nM	8.1	Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins pr...	28658574
Carbonic anhydrase 12	Ki	=	8.0	nM	8.1	Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins p...	28658574
Glutamate receptor ionotropic, NMDA 1	Ki	=	1100.0	nM	5.96	Ability of compound to displace [3H]glycine from N-methyl-D-aspartate glutamate ...	15081038
Glutamate NMDA receptor	Ki	=	1100.0	nM	5.96	Displacement of [3H]glycine from NMDA receptor in rat cortical synaptical membra...	22704999
Glutamate receptor ionotropic, AMPA	Ki	=	1300.0	nM	5.89	Ability of compound to displace [3H]AMPA from Ionotropic glutamate receptor AMPA...	15081038
Unchecked	Ki	=	1300.0	nM	5.89	Displacement of [3H]AMPA from AMPA receptor in rat cortical synaptical membrane	22704999
NON-PROTEIN TARGET	IC50	=	1700.0	nM	5.77	Ability of compound to inhibit the binding of the channel blocking agent [3H](+)...	15081038
Glutamate receptor ionotropic, kainate	IC50	=	19200.0	nM	4.72	Ability of compound to displace [3H]- kainate from ionotropic glutamate receptor...	15081038
Unchecked	IC50	=	19100.0	nM	4.72	Displacement of [3H]kainate from high affinity kainate receptor in rat cortical ...	22704999
Glutamate receptor ionotropic, AMPA	Ki	=	29000.0	nM	4.54	Inhibitory concentration of compound for depolarization induced by 5 uM S-AMPA i...	15081038
Glutamate NMDA receptor	Ki	=	36000.0	nM	4.44	Inhibitory concentration of compound for depolarization induced by 5 uM NMDA in ...	15081038

PubMed	DOI	Target Context	# Activities
28658574	10.1021/acs.jmedchem.7b00766	HT-29	12
15081038	10.1016/j.bmcl.2004.01.109	Glutamate receptor ionotropic, AMPA	2
22704999	10.1016/j.ejmech.2012.05.036	Unchecked	2
15081038	10.1016/j.bmcl.2004.01.109	Glutamate receptor ionotropic, NMDA 1	1
15081038	10.1016/j.bmcl.2004.01.109	Glutamate receptor ionotropic, kainate	1
15081038	10.1016/j.bmcl.2004.01.109	NON-PROTEIN TARGET	1
15081038	10.1016/j.bmcl.2004.01.109	Glutamate NMDA receptor	1
22704999	10.1016/j.ejmech.2012.05.036	Glutamate NMDA receptor	1
28658574	10.1021/acs.jmedchem.7b00766	Carbonic anhydrase 9	1
28658574	10.1021/acs.jmedchem.7b00766	Carbonic anhydrase 12	1
28658574	10.1021/acs.jmedchem.7b00766	Carbonic anhydrase 1	1
28658574	10.1021/acs.jmedchem.7b00766	Carbonic anhydrase 2	1

Data from ChEMBL 36 via Core Engine