Compound Detail

CHEMBL2380748

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CC(C)(C)OC(=O)NCCCCCCOC(=S)[S-].[K+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2380748
Phase	Preclinical
Structure Type	MOL
InChI Key	UCMIGRQJOWRCRA-UHFFFAOYSA-M
Parent Compound	CHEMBL3039760
Active Moiety	CHEMBL3039760

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

293.4

MW (Da)

3.30

ALogP

HBA

HBD

47.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 1 CHEMBL261	Ki	8.2	8.2	6.3	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.23	7.23	59.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	6.13	6.13	744.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	6.12	6.12	765.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 1	Ki	=	6.3	nM	8.2	Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins b...	23647428
Carbonic anhydrase 2	Ki	=	59.0	nM	7.23	Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins b...	23647428
Carbonic anhydrase 12	Ki	=	744.0	nM	6.13	Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 m...	23647428
Carbonic anhydrase 9	Ki	=	765.0	nM	6.12	Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mi...	23647428

PubMed	DOI	Target Context	# Activities
23647428	10.1021/jm400414j	Carbonic anhydrase 12	1
23647428	10.1021/jm400414j	Carbonic anhydrase 9	1
23647428	10.1021/jm400414j	Carbonic anhydrase 2	1
23647428	10.1021/jm400414j	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine