Compound Detail

CHEMBL453066

BETA-CCM

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COC(=O)c1cc2c(cn1)[nH]c1ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL453066
Name	BETA-CCM
Phase	Preclinical
Structure Type	MOL
InChI Key	UKHFPVCOXBJPIN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

226.2

MW (Da)

2.50

ALogP

HBA

HBD

55.0

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H10N2O2
MW	226.24
Aromatic Rings	3
Heavy Atoms	17
NP-Likeness	-0.05

Activity Summary

IC50 21 meas. best 9.0

Ki 10 meas. best 8.98

Kd 2 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962	Kd	9.0	9.0	1.0	1
GABA-A receptor; anion channel CHEMBL2093872	IC50	9.0	8.65	1.0	2
GABA-A receptor; anion channel CHEMBL1907607	Ki	8.98	8.0825	1.1	4
GABA-A receptor; anion channel CHEMBL1907607	IC50	8.7	8.3667	2.0	6
Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962	Ki	8.7	8.7	2.0	1
GABA-A receptor; anion channel CHEMBL2094107	IC50	8.6	8.2	2.5	2
Unchecked CHEMBL612545	IC50	8.46	8.34	3.5	4
Gamma-aminobutyric acid receptor subunit alpha-2 CHEMBL4956	Ki	8.15	8.15	7.0	1
Gamma-aminobutyric acid receptor subunit alpha-5 CHEMBL5112	Ki	7.36	7.36	44.0	1
Gamma-aminobutyric acid receptor subunit alpha-5 CHEMBL5112	Kd	7.24	7.24	58.0	1
Gamma-aminobutyric acid receptor subunit alpha-3 CHEMBL3026	Ki	7.14	7.14	72.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	6.1	6.1	800.0	1
Gamma-aminobutyric acid receptor subunit alpha-4 CHEMBL2472	Ki	6.0	6.0	1000.0	1
Gamma-aminobutyric acid receptor subunit alpha-6 CHEMBL2579	Ki	5.36	5.36	4400.0	1
Plasmodium falciparum CHEMBL364	IC50	5.1	4.975	7943.3	4
Acetylcholinesterase CHEMBL4078	IC50	4.2	4.2	63000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gamma-aminobutyric acid receptor subunit alpha-1	Kd	=	1.0	nM	9.0	Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor	18537233
GABA-A receptor; anion channel	IC50	=	1.0	nM	9.0	Displacement of [3H]flunitrazepam from GABAA (unknown origin ) receptor by radio...	33528252
GABA-A receptor; anion channel	Ki	=	1.05	nM	8.98	In vitro inhibition of [3H]diazepam binding to benzodiazepine receptor in rat ce...	6127411
GABA-A receptor; anion channel	Ki	=	1.47	nM	8.83	Displacement of [3H]-diazepam from GABA-A benzodiazepine receptor of rat cerebra...	3029371
GABA-A receptor; anion channel	IC50	=	2.0	nM	8.7	In vitro displacement of [3H]flunitrazepam from GABA-A central benzodiazepine re...	7837230
Gamma-aminobutyric acid receptor subunit alpha-1	Ki	=	2.0	nM	8.7	Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibiti...	33528252
GABA-A receptor; anion channel	IC50	=	2.5	nM	8.6	Concentration that inhibits specific [3H]flunitrazepam binding to benzodiazepine...	6300400
GABA-A receptor; anion channel	Ki	=	3.0	nM	8.52	Displacement of [3H]flunitrazepam from GABA-A benzodiazepine receptor (BZR) of r...	-
Unchecked	IC50	=	3.5	nM	8.46	In vitro inhibition of [3H]flunitrazepam binding to GABA-A receptor of rat cereb...	2547070
GABA-A receptor; anion channel	IC50	=	5.0	nM	8.3	In vitro inhibition of binding to the benzodiazepine receptor in rat cerebral co...	2842507
GABA-A receptor; anion channel	IC50	=	5.0	nM	8.3	Binding affinity towards benzodiazepine receptor inverse agonist site by the dis...	8411009
GABA-A receptor; anion channel	IC50	=	5.012	nM	8.3	Inhibition on Benzodiazepine receptor	9435905
GABA-A receptor; anion channel	IC50	=	5.0	nM	8.3	In vitro inhibition of 3[H]Diazepam binding to Benzodiazepine receptor from rat ...	2167977
Unchecked	IC50	=	5.012	nM	8.3	Displacement of [3H]diazepam from GABAA/BzR in rat brain membrane	17964693
Unchecked	IC50	=	5.012	nM	8.3	Displacement of [3H]diazepam from benzodiazepine receptor in rat brain	18346822
Unchecked	IC50	=	5.012	nM	8.3	Binding affinity to GABA-A receptor benzodiazepine site (unknown origin)	-
GABA-A receptor; anion channel	IC50	=	5.0	nM	8.3	In vitro binding affinity at benzodiazepine receptor of rat cerebral cortical me...	1331452
GABA-A receptor; anion channel	IC50	=	5.0	nM	8.3	Binding affinity for rat GABA-A Benzodiazepine receptor inverse agonist site	8667357
Gamma-aminobutyric acid receptor subunit alpha-2	Ki	=	7.0	nM	8.15	Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibiti...	33528252
GABA-A receptor; anion channel	IC50	=	16.0	nM	7.8	Affinity to displace [3H]flunitrazepam from Benzodiazepine receptor in bovine br...	2167984

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	U2OS	8
-	10.6019/CHEMBL5303304	Fibroblast	7
-	10.6019/CHEMBL5303304	HEK-293T	5
19734910	10.1038/nchembio.215	Plasmodium falciparum	4
3029371	10.1021/jm00386a002	Mus musculus	4
9748357	10.1021/jm9800301	Mus musculus	3
10633040	10.1021/jm991131h	Mus musculus	3
6127411	10.1021/jm00351a015	GABA-A receptor; anion channel	2
-	10.1016/S0960-894X(01)80774-5	Acetylcholinesterase	2
1331452	10.1021/jm00100a004	Mus musculus	2
-	10.1016/S0960-894X(00)80682-4	Gastrin/cholecystokinin type B receptor	2
2167984	10.1021/jm00171a047	GABA-A receptor; anion channel	2
6300400	10.1021/jm00358a008	GABA-A receptor; anion channel	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.1016/S0960-894X(01)80774-5	GABA-A receptor; anion channel	1
-	10.1016/S0960-894X(00)80682-4	Cholecystokinin receptor type A	1
2470903	10.1021/jm00126a021	ADMET	1
2842507	10.1021/jm00117a029	GABA-A receptor; anion channel	1
2547070	10.1021/jm00128a023	Unchecked	1
-	10.6019/CHEMBL5665443	Uracil-DNA glycosylase	1

Data from ChEMBL 36 via Core Engine