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Compound Detail

CHEMBL373250

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Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373250
Phase Preclinical
Structure Type MOL
InChI Key BQDUNOMMYOKHEP-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
3.07
ALogP
8
HBA
0
HBD
83.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F2N7O
MW 399.41
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.99

Activity Summary

Ki 11 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.17 9.16 0.7 2
Unchecked
CHEMBL612545
 Ki 9.17 9.17 0.7 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 9.15 9.15 0.7 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 9.15 9.15 0.7 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 9.15 9.15 0.7 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.1 9.1 0.8 2
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.65 8.645 2.2 2
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 8.64 8.64 2.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.67 nM 9.17 Displacement of [3H]-flumazenil from human GABAA alpha2beta3gamma2 expressed in ... 31738537
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.67 nM 9.17 Displacement of [3H]-flumazenil from human GABAA alpha3beta3gamma2 expressed in ... 31738537
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 0.7 nM 9.15 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combinatio... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.7 nM 9.15 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination... 16392789
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 0.7 nM 9.15 Positive allosteric modulation of GABAA alpha3 (unknown origin) 23121096
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 0.7 nM 9.15 Positive allosteric modulation of GABAA alpha2 (unknown origin) 23121096
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.8 nM 9.1 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combinatio... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.79 nM 9.1 Displacement of [3H]-flumazenil from human GABAA alpha1beta3gamma2 expressed in ... 31738537
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 2.25 nM 8.65 Displacement of [3H]-flumazenil from human GABAA alpha5beta3gamma2 expressed in ... 31738537
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 2.3 nM 8.64 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination... 16392789
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 2.3 nM 8.64 Positive allosteric modulation of GABAA alpha5 (unknown origin) 23121096

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5303304 HEK-293T 9
- 10.6019/CHEMBL5303304 Fibroblast 5
- 10.6019/CHEMBL5303304 U2OS 5
23121096 10.1021/jm3011433 Gamma-aminobutyric acid receptor subunit alpha-3 2
16392789 10.1021/jm051065l GABA-A receptor; alpha-1/beta-3/gamma-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
16392789 10.1021/jm051065l GABA-A receptor; alpha-3/beta-3/gamma-2 2
16392789 10.1021/jm051065l GABA-A receptor; alpha-5/beta-3/gamma-2 2
23121096 10.1021/jm3011433 Gamma-aminobutyric acid receptor subunit alpha-2 2
23121096 10.1021/jm3011433 Gamma-aminobutyric acid receptor subunit alpha-5 2
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-3 1
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-5 1
31738537 10.1021/acs.jmedchem.9b01312 GABA-A receptor; alpha-1/beta-3/gamma-2 1
31738537 10.1021/acs.jmedchem.9b01312 Unchecked 1
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine