Compound Detail

CHEMBL5198237

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COc1cc(S(N)(=O)=O)cc(OC)c1OCCC(N=[N+]=[N-])C1COc2ccccc2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5198237
Phase	Preclinical
Structure Type	MOL
InChI Key	LAAJQZRMLUJAGE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.5

MW (Da)

2.64

ALogP

HBA

HBD

155.1

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 6 meas. best 7.05

IC50 1 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	7.48	7.48	33.2	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	7.05	7.05	89.6	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	6.81	6.81	155.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	6.13	6.13	745.4	1
Carbonic anhydrase 4 CHEMBL3729	Ki	5.34	5.34	4564.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.31	5.31	4890.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.21	5.21	6134.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	33.2	nM	7.48	Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC as substrate incubated ...	36201615
Carbonic anhydrase 5A, mitochondrial	Ki	=	89.6	nM	7.05	Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubat...	36201615
Carbonic anhydrase 5B, mitochondrial	Ki	=	155.0	nM	6.81	Inhibition of human recombinant CA5B assessed as inhibition constant pre-incubat...	36201615
Carbonic anhydrase 9	Ki	=	745.4	nM	6.13	Inhibition of human recombinant CA9 assessed as inhibition constant pre-incubate...	36201615
Carbonic anhydrase 4	Ki	=	4564.0	nM	5.34	Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubate...	36201615
Carbonic anhydrase 2	Ki	=	4890.0	nM	5.31	Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubate...	36201615
Carbonic anhydrase 1	Ki	=	6134.0	nM	5.21	Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubate...	36201615

PubMed	DOI	Target Context	# Activities
36201615	10.1021/acs.jmedchem.2c01192	Dipeptidyl peptidase 4	1
36201615	10.1021/acs.jmedchem.2c01192	Carbonic anhydrase 1	1
36201615	10.1021/acs.jmedchem.2c01192	Carbonic anhydrase 2	1
36201615	10.1021/acs.jmedchem.2c01192	Carbonic anhydrase 4	1
36201615	10.1021/acs.jmedchem.2c01192	Carbonic anhydrase 5A, mitochondrial	1
36201615	10.1021/acs.jmedchem.2c01192	Carbonic anhydrase 5B, mitochondrial	1
36201615	10.1021/acs.jmedchem.2c01192	Carbonic anhydrase 9	1
36201615	10.1021/acs.jmedchem.2c01192	Alpha-1A adrenergic receptor	1

Data from ChEMBL 36 via Core Engine