Compound Detail

CHEMBL3628132

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O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3628132
Phase	Preclinical
Structure Type	MOL
InChI Key	NIXPUWCVVMXORF-CSKARUKUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

4.22

ALogP

HBA

HBD

96.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 14 CHEMBL3510	Ki	6.22	6.22	600.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	6.13	6.13	740.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	6.09	6.09	820.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	6.07	6.07	850.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	6.06	6.06	880.0	1
Carbonic anhydrase 13 CHEMBL2186	Ki	6.05	6.05	900.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	6.01	6.01	970.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.02	5.02	9620.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	4.64	4.64	23100.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	4.48	4.48	33200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 14	Ki	=	600.0	nM	6.22	Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped-fl...	26498394
Carbonic anhydrase 6	Ki	=	740.0	nM	6.13	Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped-flo...	26498394
Carbonic anhydrase 7	Ki	=	820.0	nM	6.09	Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped-flo...	26498394
Carbonic anhydrase 5A, mitochondrial	Ki	=	850.0	nM	6.07	Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-fl...	26498394
Carbonic anhydrase 5B, mitochondrial	Ki	=	880.0	nM	6.06	Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by stopped-fl...	26498394
Carbonic anhydrase 13	Ki	=	900.0	nM	6.05	Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-fl...	26498394
Carbonic anhydrase 9	Ki	=	970.0	nM	6.01	Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15...	26498394
Carbonic anhydrase 1	Ki	=	9620.0	nM	5.02	Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo...	26498394
Carbonic anhydrase 12	Ki	=	23100.0	nM	4.64	Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 1...	26498394
Carbonic anhydrase 4	Ki	=	33200.0	nM	4.48	Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped-flo...	26498394

PubMed	DOI	Target Context	# Activities
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 3	1
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 2	1
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 1	1
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 4	1
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 5A, mitochondrial	1
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 5B, mitochondrial	1
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 6	1
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 7	1
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 9	1
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 12	1
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 13	1
26498394	10.1016/j.bmc.2015.10.014	Carbonic anhydrase 14	1

Data from ChEMBL 36 via Core Engine