Compound Detail

CHEMBL5205289

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COc1cc(S(N)(=O)=O)cc(OC)c1OCCC(N)C1COc2ccccc2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5205289
Phase	Preclinical
Structure Type	MOL
InChI Key	RUMNOCQXRVXQHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

1.29

ALogP

HBA

HBD

132.3

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 6 meas. best 6.63

IC50 1 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	7.55	7.55	28.3	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	6.63	6.63	231.7	1
Carbonic anhydrase 9 CHEMBL3594	Ki	6.02	6.02	954.9	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.37	5.37	4310.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.36	5.36	4346.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	5.32	5.32	4840.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.22	5.22	5960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	28.3	nM	7.55	Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC as substrate incubated ...	36201615
Carbonic anhydrase 5B, mitochondrial	Ki	=	231.7	nM	6.63	Inhibition of human recombinant CA5B assessed as inhibition constant pre-incubat...	36201615
Carbonic anhydrase 9	Ki	=	954.9	nM	6.02	Inhibition of human recombinant CA9 assessed as inhibition constant pre-incubate...	36201615
Carbonic anhydrase 2	Ki	=	4310.0	nM	5.37	Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubate...	36201615
Carbonic anhydrase 5A, mitochondrial	Ki	=	4346.0	nM	5.36	Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubat...	36201615
Carbonic anhydrase 4	Ki	=	4840.0	nM	5.32	Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubate...	36201615
Carbonic anhydrase 1	Ki	=	5960.0	nM	5.22	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

Data from ChEMBL 36 via Core Engine