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Compound Detail

CHEMBL3681419

BASMISANIL
🧪 Phase II
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🧪 Phase II
Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3681419
Name BASMISANIL
Phase Phase II
Structure Type MOL
InChI Key VCGRFBXVSFAGGA-UHFFFAOYSA-N

Known Names

Basmisanil RG-1662 Rg1662 RO-5186582 RO5186582 RO5186582-000
5
Targets
8
Activities
1
Assay Types
2
PK Parameters
20
Publications
6
Known Names
3
Indications

Molecular Properties

445.5
MW (Da)
2.63
ALogP
7
HBA
0
HBD
102.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Year 2015

Extended Properties

Molecular Formula C21H20FN3O5S
MW 445.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.13

Indications

Down Syndrome Schizophrenia Stroke

Activity Summary

Ki 8 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.36 8.36 4.4 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 8.36 8.34 4.4 3
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 6.31 6.31 489.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 6.3 6.3 502.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 6.01 5.965 985.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 7.5 mL.min-1.g-1 Homo sapiens
CL 22.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 4.4 nM 8.36 Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA rece... 35584373
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 4.4 nM 8.36 Negative allosteric modulation of alpha5 GABAA (unknown origin) 36549396
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 4.7 nM 8.33 Radioligand Binding Assay: Radioligand binding assays were carried out in a volu... -
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 4.7 nM 8.33 Binding affinity to GABA-A alpha5 (unknown origin) 31738537
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 489.0 nM 6.31 Binding affinity to GABA-A alpha3 (unknown origin) 31738537
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 502.0 nM 6.3 Binding affinity to GABA-A alpha2 (unknown origin) 31738537
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 985.0 nM 6.01 Binding affinity to GABA-A alpha1 (unknown origin) 31738537
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 1214.0 nM 5.92 Negative allosteric modulation of alpha1 GABAA (unknown origin) 36549396

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 8
- 10.6019/CHEMBL5303304 HEK-293T 5
- 10.6019/CHEMBL5303304 Fibroblast 5
35584373 10.1021/acs.jmedchem.2c00414 GABA-A receptor; alpha-5/beta-3/gamma-2 3
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-2 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-3 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-5 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
35584373 10.1021/acs.jmedchem.2c00414 ADMET 2
36549396 10.1016/j.bmcl.2022.129107 Gamma-aminobutyric acid receptor subunit alpha-5 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
- 10.6019/CHEMBL5665443 Endonuclease III-like protein 1 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 2 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 1 1
- 10.6019/CHEMBL5665443 Adenine DNA glycosylase 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
36549396 10.1016/j.bmcl.2022.129107 Gamma-aminobutyric acid receptor subunit alpha-1 1
35584373 10.1021/acs.jmedchem.2c00414 GABA-A receptor; alpha-1/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine