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Compound Detail

CHEMBL1078580

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Cc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1078580
Phase Preclinical
Structure Type MOL
InChI Key PVBWXOPKUUTANH-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
5
PK Parameters
16
Publications
0
Known Names

Molecular Properties

316.2
MW (Da)
2.56
ALogP
5
HBA
0
HBD
48.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10BrN5
MW 316.16
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.09

Activity Summary

Ki 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.22 8.215 6.0 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 6.88 6.88 132.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.87 6.87 136.0 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 6.73 6.73 186.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL - mL.min-1.kg-1 Rattus norvegicus
CL 0.6 mL.min-1.kg-1 Rattus norvegicus
CL - mL.min-1.kg-1 Homo sapiens
F 80.0 % Rattus norvegicus
T1/2 7.7 hr 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 = 6.0 nM 8.22 Displacement of [3H]flumazenil from GABAA alpha-5-beta-3-gamma-2 receptor 19740657
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 6.2 nM 8.21 Displacement of [3H]Flumazenil from cloned human GABA alpha-5-beta-3-gamma-2 rec... 19762240
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 132.0 nM 6.88 Displacement of [3H]flumazenil from GABAA alpha-3-beta-3-gamma-2 receptor 19740657
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 132.0 nM 6.88 Displacement of [3H]Flumazenil from cloned human GABA alpha-3-beta-3-gamma-2 rec... 19762240
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 136.0 nM 6.87 Displacement of [3H]flumazenil from GABAA alpha-1-beta-3-gamma-2 receptor 19740657
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 136.0 nM 6.87 Displacement of [3H]Flumazenil from cloned human GABA alpha-1-beta-3-gamma-2 rec... 19762240
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 186.0 nM 6.73 Displacement of [3H]flumazenil from GABAA alpha-2-beta-3-gamma-2 receptor 19740657
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 186.0 nM 6.73 Displacement of [3H]Flumazenil from cloned human GABA alpha-2-beta-3-gamma-2 rec... 19762240

Literature References

PubMed DOI Target Context # Activities
19762240 10.1016/j.bmcl.2009.08.053 ADMET 4
19762240 10.1016/j.bmcl.2009.08.053 Rattus norvegicus 4
19762240 10.1016/j.bmcl.2009.08.053 Unchecked 3
19740657 10.1016/j.bmcl.2009.08.027 GABA-A receptor; alpha-2/beta-3/gamma-2 2
19740657 10.1016/j.bmcl.2009.08.027 GABA-A receptor; alpha-1/beta-3/gamma-2 2
19740657 10.1016/j.bmcl.2009.08.027 GABA-A receptor; alpha-3/beta-3/gamma-2 2
19740657 10.1016/j.bmcl.2009.08.027 GABA-A receptor; alpha-5/beta-3/gamma-2 2
19762240 10.1016/j.bmcl.2009.08.053 No relevant target 2
19762240 10.1016/j.bmcl.2009.08.053 GABA-A receptor; alpha-5/beta-3/gamma-2 1
19762240 10.1016/j.bmcl.2009.08.053 GABA A receptor alpha-5/beta-3/gamma-2 1
19762240 10.1016/j.bmcl.2009.08.053 GABA-A receptor; alpha-1/beta-3/gamma-2 1
19762240 10.1016/j.bmcl.2009.08.053 GABA-A receptor; alpha-2/beta-3/gamma-2 1
19762240 10.1016/j.bmcl.2009.08.053 GABA-A receptor; alpha-3/beta-3/gamma-2 1
19762240 10.1016/j.bmcl.2009.08.053 GABA-A receptor; alpha-1/beta-2/gamma-2 1
19762240 10.1016/j.bmcl.2009.08.053 GABA A receptor alpha-2/beta-2/gamma-2 1
19762240 10.1016/j.bmcl.2009.08.053 Gamma-aminobutyric acid receptor subunit alpha-3 1

Data from ChEMBL 36 via Core Engine