Compound Detail

CHEMBL101286

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COc1ccc(-n2nc(C)c3c(=O)oc4ccccc4c32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL101286
Phase	Preclinical
Structure Type	MOL
InChI Key	PKYREBDGJZHJCV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.3

MW (Da)

3.45

ALogP

HBA

HBD

57.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.16

Ki 1 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 9 CHEMBL3594	Ki	7.4	7.4	40.2	1
GABA-A receptor; anion channel CHEMBL2094107	IC50	6.16	6.16	700.0	1
A549 CHEMBL392	IC50	4.57	4.57	27000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 9	Ki	=	40.2	nM	7.4	Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay	29407972
GABA-A receptor; anion channel	IC50	=	700.0	nM	6.16	Inhibition of [3H]flunitrazepam binding to benzodiazepine receptor in bovine bra...	2826782
A549	IC50	=	27000.0	nM	4.57	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	23748152

PubMed	DOI	Target Context	# Activities
2826782	10.1021/jm00396a001	GABA-A receptor; anion channel	1
23748152	10.1016/j.ejmech.2013.03.042	HeLa	1
23748152	10.1016/j.ejmech.2013.03.042	A549	1
23748152	10.1016/j.ejmech.2013.03.042	DU-145	1
29407972	10.1016/j.ejmech.2018.01.033	Carbonic anhydrase 12	1
29407972	10.1016/j.ejmech.2018.01.033	Carbonic anhydrase 9	1
29407972	10.1016/j.ejmech.2018.01.033	Carbonic anhydrase 2	1
29407972	10.1016/j.ejmech.2018.01.033	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine