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Compound Detail

CHEMBL4062225

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C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062225
Phase Preclinical
Structure Type MOL
InChI Key KNCUEWYWBUIFTQ-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
9
PK Parameters
17
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.25
ALogP
6
HBA
0
HBD
69.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H13N5O
MW 351.37
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.97

Activity Summary

EC50 4 meas. best 6.93
Ki 2 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 EC50 6.93 6.93 118.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 6.93 6.93 118.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 EC50 6.69 6.36 205.0 2
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 6.69 6.69 205.0 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 EC50 6.31 6.31 489.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5797.61 ng.hr.mL-1 Rattus norvegicus
CL 21.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 3090.0 nM Rattus norvegicus
F 69.0 % Rattus norvegicus
Fu 0.259 - Rattus norvegicus
Fu 0.177 - Rattus norvegicus
Fu 363.0 nM Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus
T1/2 3.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-2/beta-3/gamma-2 EC50 = 118.0 nM 6.93 Modulation of recombinant human GABA alpha2beta3gamma2 receptor expressed in HEK... 27933953
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 118.0 nM 6.93 Positive allosteric modulation of GABAA alpha2 receptor (unknown origin) assesse... 37012671
GABA-A receptor; alpha-3/beta-3/gamma-2 EC50 = 205.0 nM 6.69 Modulation of recombinant human GABA alpha3beta3gamma2 receptor expressed in HEK... 27933953
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 205.0 nM 6.69 Positive allosteric modulation of GABAA alpha3 receptor (unknown origin) assesse... 37012671
GABA-A receptor; alpha-1/beta-3/gamma-2 EC50 = 489.0 nM 6.31 Modulation of recombinant human GABA alpha1beta3gamma2 receptor expressed in HEK... 27933953
GABA-A receptor; alpha-3/beta-3/gamma-2 EC50 = 937.0 nM 6.03 Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 c... 27933953

Literature References

PubMed DOI Target Context # Activities
27933953 10.1021/acs.jmedchem.6b01332 Rattus norvegicus 13
27933953 10.1021/acs.jmedchem.6b01332 Plasma 7
27933953 10.1021/acs.jmedchem.6b01332 GABA-A receptor; alpha-3/beta-3/gamma-2 6
27933953 10.1021/acs.jmedchem.6b01332 GABA-A receptor; alpha-1/beta-3/gamma-2 5
27933953 10.1021/acs.jmedchem.6b01332 Brain 5
27933953 10.1021/acs.jmedchem.6b01332 GABA-A receptor; alpha-2/beta-3/gamma-2 5
27933953 10.1021/acs.jmedchem.6b01332 GABA-A receptor; alpha-5/beta-3/gamma-2 3
27933953 10.1021/acs.jmedchem.6b01332 Liver 3
27933953 10.1021/acs.jmedchem.6b01332 Mus musculus 3
27933953 10.1021/acs.jmedchem.6b01332 HEK-293T 1
27933953 10.1021/acs.jmedchem.6b01332 ADMET 1
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-1 1
31738537 10.1021/acs.jmedchem.9b01312 Gamma-aminobutyric acid receptor subunit alpha-2 1
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
37012671 10.1021/acs.jmedchem.2c01975 Gamma-aminobutyric acid receptor subunit alpha-2 1
37012671 10.1021/acs.jmedchem.2c01975 Gamma-aminobutyric acid receptor subunit alpha-3 1

Data from ChEMBL 36 via Core Engine