Compound Detail

CHEMBL3787222

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Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3787222
Phase	Preclinical
Structure Type	MOL
InChI Key	KKVKSERGDMUXRC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.4

MW (Da)

1.72

ALogP

HBA

HBD

101.6

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase CHEMBL6185	Ki	7.53	7.53	29.7	1
Carbonic anhydrase CHEMBL5337	Ki	6.89	6.89	128.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.38	6.38	414.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	6.34	6.34	454.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase	Ki	=	29.7	nM	7.53	Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expres...	26951893
Carbonic anhydrase	Ki	=	128.0	nM	6.89	Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expres...	26951893
Carbonic anhydrase 1	Ki	=	414.0	nM	6.38	Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia co...	26951893
Carbonic anhydrase 2	Ki	=	454.0	nM	6.34	Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia co...	26951893

PubMed	DOI	Target Context	# Activities
26951893	10.1016/j.bmc.2016.02.036	Unchecked	3
26951893	10.1016/j.bmc.2016.02.036	Carbonic anhydrase	2
26951893	10.1016/j.bmc.2016.02.036	Carbonic anhydrase 1	1
26951893	10.1016/j.bmc.2016.02.036	Carbonic anhydrase 2	1

Data from ChEMBL 36 via Core Engine