Compound Detail

CHEMBL2070202

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O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2070202
Phase	Preclinical
Structure Type	MOL
InChI Key	TWYGWSBDUAYKOF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.3

MW (Da)

2.51

ALogP

HBA

HBD

85.3

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	5.84	5.84	1450.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.44	5.44	3600.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	4.84	4.84	14300.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	4.79	4.79	16230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	1450.0	nM	5.84	Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to subs...	22901388
Carbonic anhydrase 1	Ki	=	3600.0	nM	5.44	Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to subs...	22901388
Carbonic anhydrase 12	Ki	=	14300.0	nM	4.84	Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to sub...	22901388
Carbonic anhydrase 9	Ki	=	16230.0	nM	4.79	Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to subs...	22901388

PubMed	DOI	Target Context	# Activities
22901388	10.1016/j.bmcl.2012.07.094	Carbonic anhydrase 2	2
22901388	10.1016/j.bmcl.2012.07.094	Carbonic anhydrase 1	1
22901388	10.1016/j.bmcl.2012.07.094	Carbonic anhydrase 9	1
22901388	10.1016/j.bmcl.2012.07.094	Carbonic anhydrase 12	1
22901388	10.1016/j.bmcl.2012.07.094	Unchecked	1

Data from ChEMBL 36 via Core Engine