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Compound Detail

CHEMBL1077518

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COc1ccc2c(c1)-c1nc(Cc3cc(C)no3)nn1Cc1c(C)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1077518
Phase Preclinical
Structure Type MOL
InChI Key RCHABAVREUSBQI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
2.70
ALogP
8
HBA
0
HBD
83.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6O2
MW 362.39
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.13

Activity Summary

Ki 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.66 8.66 2.2 1

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 = 2.2 nM 8.66 Displacement of [3H]flumazenil from GABAA alpha-5-beta-3-gamma-2 receptor 19740657

Literature References

PubMed DOI Target Context # Activities
19740657 10.1016/j.bmcl.2009.08.027 Unchecked 3
19740657 10.1016/j.bmcl.2009.08.027 GABA-A receptor; alpha-5/beta-3/gamma-2 2

Data from ChEMBL 36 via Core Engine