Compound Detail

CHEMBL2019155

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Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2019155
Phase	Preclinical
Structure Type	MOL
InChI Key	LUKBXSAWLPMMSZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

228.2

MW (Da)

2.97

ALogP

HBA

HBD

60.7

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C14H12O3
MW	228.25
Aromatic Rings	2
Heavy Atoms	17
NP-Likeness	0.75

Activity Summary

Ki 13 meas. best 5.76

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	5.76	5.76	1750.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	5.71	5.71	1950.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.66	5.66	2180.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.59	5.59	2570.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.54	5.54	2860.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.49	5.49	3240.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	5.4	5.4	4010.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	5.17	5.17	6750.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.09	5.09	8130.0	1
Carbonic anhydrase 13 CHEMBL3912	Ki	5.08	5.08	8250.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	5.06	5.06	8630.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	5.05	5.05	8980.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.02	5.02	9530.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	1750.0	nM	5.76	Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by s...	22487176
Carbonic anhydrase 14	Ki	=	1950.0	nM	5.71	Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped fl...	22487176
Carbonic anhydrase 1	Ki	=	2180.0	nM	5.66	Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by s...	22487176
Carbonic anhydrase 15	Ki	=	2570.0	nM	5.59	Inhibition of mouse carbonic anhydrase 15 preincubated for 15 mins by stopped fl...	22487176
Carbonic anhydrase 5A, mitochondrial	Ki	=	2860.0	nM	5.54	Inhibition of human carbonic anhydrase 5a preincubated for 15 mins by stopped fl...	22487176
Carbonic anhydrase 5B, mitochondrial	Ki	=	3240.0	nM	5.49	Inhibition of human carbonic anhydrase 5b preincubated for 15 mins by stopped fl...	22487176
Carbonic anhydrase 4	Ki	=	4010.0	nM	5.4	Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped flo...	22487176
Carbonic anhydrase 3	Ki	=	6750.0	nM	5.17	Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped flo...	22487176
Carbonic anhydrase 12	Ki	=	8130.0	nM	5.09	Inhibition of transmembrane tumor-associated human carbonic anhydrase 12 preincu...	22487176
Carbonic anhydrase 13	Ki	=	8250.0	nM	5.08	Inhibition of human carbonic anhydrase 13 preincubated for 15 mins by stopped fl...	22487176
Carbonic anhydrase 6	Ki	=	8630.0	nM	5.06	Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped flo...	22487176
Carbonic anhydrase 7	Ki	=	8980.0	nM	5.05	Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped flo...	22487176
Carbonic anhydrase 9	Ki	=	9530.0	nM	5.02	Inhibition of transmembrane tumor-associated human carbonic anhydrase 9 preincub...	22487176

Literature References

PubMed	DOI	Target Context	# Activities
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 1	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 2	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 9	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 12	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 3	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 4	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 5B, mitochondrial	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 6	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 7	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 13	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 14	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 15	1
22487176	10.1016/j.bmcl.2012.03.071	Carbonic anhydrase 5A, mitochondrial	1

Data from ChEMBL 36 via Core Engine