Compound Detail

CHEMBL4212818

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O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4212818
Phase	Preclinical
Structure Type	MOL
InChI Key	AZKMWHRDICVYEI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.8

MW (Da)

4.97

ALogP

HBA

HBD

46.4

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/delta CHEMBL4296061	EC50	6.07	6.07	860.0	1
Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/delta CHEMBL4296050	EC50	6.01	6.01	970.0	1
Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta CHEMBL4523639	EC50	6.01	6.01	980.0	1
Unchecked CHEMBL612545	EC50	6.01	6.01	977.2	1
Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta CHEMBL4296056	EC50	5.64	5.64	2290.0	1
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 CHEMBL4296052	EC50	5.61	5.61	2440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/delta	EC50	=	860.0	nM	6.07	Modulation of rat eGFP-fused GABA-A receptor alpha1beta3delta expressed in HEK29...	29451785
Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/delta	EC50	=	970.0	nM	6.01	Modulation of rat eGFP-fused GABA-A receptor alpha4beta3delta expressed in HEK29...	29451785
Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta	EC50	=	980.0	nM	6.01	Positive allosteric modulation of human recombinant alpha4beta1delta GABAA recep...	33847501
Unchecked	EC50	=	977.24	nM	6.01	Positive allosteric modulation of human recombinant alpha4beta1gamma2 GABAA rece...	33847501
Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta	EC50	=	2290.0	nM	5.64	Modulation of rat eGFP-fused GABA-A receptor alpha6beta3delta expressed in HEK29...	29451785
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3	EC50	=	2440.0	nM	5.61	Modulation of rat eGFP-fused GABA-A receptor alpha6beta3 expressed in HEK293 cel...	29451785

PubMed	DOI	Target Context	# Activities
29451785	10.1021/acs.jmedchem.7b01484	Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/delta	3
29451785	10.1021/acs.jmedchem.7b01484	Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/delta	3
29451785	10.1021/acs.jmedchem.7b01484	Gamma-aminobutyric acid receptor subunit alpha-6/beta-3	3
29451785	10.1021/acs.jmedchem.7b01484	Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/gamma-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
29451785	10.1021/acs.jmedchem.7b01484	Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2	2
29451785	10.1021/acs.jmedchem.7b01484	Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta	2
29451785	10.1021/acs.jmedchem.7b01484	Gamma-aminobutyric acid receptor subunit alpha-4/beta-3	2
29451785	10.1021/acs.jmedchem.7b01484	Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2	2
29451785	10.1021/acs.jmedchem.7b01484	Gamma-aminobutyric acid receptor subunit alpha-1/beta-3	2
29451785	10.1021/acs.jmedchem.7b01484	Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
30928713	10.1016/j.ejmech.2019.03.043	Unchecked	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
33847501	10.1021/acs.jmedchem.0c02163	Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta	1
33847501	10.1021/acs.jmedchem.0c02163	Unchecked	1

Data from ChEMBL 36 via Core Engine