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Compound Detail

CHEMBL200177

MK-0777
🧪 Phase II
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🧪 Phase II
CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200177
Name MK-0777
Phase Phase II
Structure Type MOL
InChI Key QKIWQBLNTSQOLY-UHFFFAOYSA-N

Known Names

Mk-0777 Mk0777 TPA-023 TPA023
5
Targets
8
Activities
1
Assay Types
8
PK Parameters
18
Publications
4
Known Names
3
Indications

Molecular Properties

395.4
MW (Da)
3.42
ALogP
8
HBA
0
HBD
83.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C20H22FN7O
MW 395.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.04

Indications

Anxiety Anxiety Disorders Schizophrenia

Activity Summary

Ki 8 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.7 9.61 0.2 2
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.7 9.7 0.2 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.59 9.58 0.3 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 9.52 9.515 0.3 2
Unchecked
CHEMBL612545
 Ki 9.27 9.27 0.5 1

Pharmacokinetic Data

Parameter Value Units Species
F 35.0 % Rattus norvegicus
F 53.0 % Canis lupus familiaris
F 35.0 % Rattus norvegicus
F 53.0 % Canis lupus familiaris
T1/2 1.4 hr Rattus norvegicus
T1/2 1.5 hr Canis lupus familiaris
T1/2 1.4 hr Rattus norvegicus
T1/2 1.5 hr Canis lupus familiaris

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 = 0.2 nM 9.7 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.2 nM 9.7 Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-3-beta-3-gamma... 16279764
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.26 nM 9.59 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combinatio... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.27 nM 9.57 Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma... 16279764
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 0.3 nM 9.52 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combinatio... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.3 nM 9.52 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination... 16392789
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 0.31 nM 9.51 Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-2-beta-3-gamma... 16279764
Unchecked Ki = 0.54 nM 9.27 Displacement of [3H]Ro-15-1788 from human GABA alpha2/beta2/gamma2 receptor expr... 30964988

Literature References

PubMed DOI Target Context # Activities
16279764 10.1021/jm058034a Rattus norvegicus 8
16279764 10.1021/jm058034a Canis familiaris 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
31738537 10.1021/acs.jmedchem.9b01312 Rattus norvegicus 2
30964988 10.1021/acs.jmedchem.9b00322 Unchecked 2
16279764 10.1021/jm058034a GABA-A receptor; alpha-3/beta-3/gamma-2 2
16392789 10.1021/jm051065l GABA-A receptor; alpha-1/beta-3/gamma-2 2
16279764 10.1021/jm058034a GABA-A receptor; alpha-2/beta-3/gamma-2 2
16279764 10.1021/jm058034a GABA-A receptor; alpha-1/beta-3/gamma-2 2
16392789 10.1021/jm051065l Canis familiaris 2
16392789 10.1021/jm051065l Rattus norvegicus 2
16392789 10.1021/jm051065l GABA-A receptor; alpha-5/beta-3/gamma-2 2
16392789 10.1021/jm051065l GABA-A receptor; alpha-3/beta-3/gamma-2 2
16279764 10.1021/jm058034a Mus musculus 1
16279764 10.1021/jm058034a GABA-A receptor; alpha-5/beta-3/gamma-2 1
30964988 10.1021/acs.jmedchem.9b00322 GABA-A receptor; alpha-1/beta-3/gamma-2 1
31738537 10.1021/acs.jmedchem.9b01312 Homo sapiens 1
16392789 10.1021/jm051065l GABA-A receptor; alpha-2/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine