Compound Detail

CHEMBL1956579

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O/N=c1/ccc2ccccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1956579
Phase	Preclinical
Structure Type	MOL
InChI Key	QIRWWZNGZWYHHM-KTKRTIGZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

161.2

MW (Da)

1.72

ALogP

HBA

HBD

45.7

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 1 CHEMBL261	Ki	8.05	8.05	9.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	7.8	7.8	16.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	7.39	7.39	41.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	7.31	7.31	49.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	7.27	7.27	54.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	7.24	7.24	58.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	7.24	7.24	58.0	1
Carbonic anhydrase 13 CHEMBL3912	Ki	7.03	7.03	94.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	6.32	6.32	480.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	6.12	6.12	750.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	6.08	6.08	840.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 1	Ki	=	9.0	nM	8.05	Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins to...	22365761
Carbonic anhydrase 14	Ki	=	16.0	nM	7.8	Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins t...	22365761
Carbonic anhydrase 6	Ki	=	41.0	nM	7.39	Inhibition of human recombinant carbonic anhydrase 6 preincubated for 15 mins to...	22365761
Carbonic anhydrase 5A, mitochondrial	Ki	=	49.0	nM	7.31	Inhibition of human recombinant carbonic anhydrase 5A preincubated for 15 mins t...	22365761
Carbonic anhydrase 12	Ki	=	54.0	nM	7.27	Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins t...	22365761
Carbonic anhydrase 9	Ki	=	58.0	nM	7.24	Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins to...	22365761
Carbonic anhydrase 5B, mitochondrial	Ki	=	58.0	nM	7.24	Inhibition of human recombinant carbonic anhydrase 5B preincubated for 15 mins t...	22365761
Carbonic anhydrase 13	Ki	=	94.0	nM	7.03	Inhibition of human recombinant carbonic anhydrase 13 preincubated for 15 mins t...	22365761
Carbonic anhydrase 3	Ki	=	480.0	nM	6.32	Inhibition of human recombinant carbonic anhydrase 3 preincubated for 15 mins to...	22365761
Carbonic anhydrase 4	Ki	=	750.0	nM	6.12	Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins to...	22365761
Carbonic anhydrase 7	Ki	=	840.0	nM	6.08	Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins to...	22365761

PubMed	DOI	Target Context	# Activities
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 2	1
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 7	1
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 4	1
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 3	1
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 13	1
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 9	1
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 5B, mitochondrial	1
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 12	1
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 5A, mitochondrial	1
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 6	1
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 14	1
22365761	10.1016/j.bmcl.2012.01.129	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine