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Compound Detail

CHEMBL428909

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COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428909
Phase Preclinical
Structure Type MOL
InChI Key COQPVKMATNFNLG-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.07
ALogP
7
HBA
0
HBD
60.2
PSA (Ų)
0.57
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 C18H16N4O2S
MW 352.42
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.47

Activity Summary

IC50 7 meas. best 8.02
Ki 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 1
CHEMBL4477
 Ki 8.1 8.1 7.9 2
Metabotropic glutamate receptor 1
CHEMBL3772
 IC50 8.02 8.02 9.5 3
Metabotropic glutamate receptor 5
CHEMBL3227
 IC50 5.0 5.0 10000.0 1
Nuclear receptor coactivator 3
CHEMBL1615382
 IC50 4.96 4.96 11026.0 1
Nuclear receptor coactivator 1
CHEMBL1615387
 IC50 4.88 4.88 13173.0 1
Tegument protein VP16
CHEMBL4218
 IC50 4.85 4.85 14245.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 679.11 ng.hr.mL-1 Rattus norvegicus
Cmax 564.0 nM Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 1 Ki = 7.9 nM 8.1 Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thi... 17929793
Metabotropic glutamate receptor 1 Ki = 7.9 nM 8.1 Antagonist activity at rat mGluR1 19433355
Metabotropic glutamate receptor 1 IC50 = 9.5 nM 8.02 Antagonist activity at human mGluR1a expressed in CHO cells assessed by measurin... 17929793
Metabotropic glutamate receptor 1 IC50 = 9.5 nM 8.02 Antagonist activity at human mGluR1 20346665
Metabotropic glutamate receptor 1 IC50 = 9.5 nM 8.02 Antagonist activity at human mGluR1 19433355
Metabotropic glutamate receptor 5 IC50 = 10000.0 nM 5.0 Antagonist activity at human mGluR5b expressed in HEK293 cells assessed by measu... 17929793
Nuclear receptor coactivator 3 IC50 = 11026.0 nM 4.96 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
Nuclear receptor coactivator 1 IC50 = 13173.0 nM 4.88 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -
Tegument protein VP16 IC50 = 14245.0 nM 4.85 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -

Literature References

PubMed DOI Target Context # Activities
17929793 10.1021/jm070590c Rattus norvegicus 5
17929793 10.1021/jm070590c Metabotropic glutamate receptor 1 2
19433355 10.1016/j.bmcl.2009.04.104 Metabotropic glutamate receptor 1 2
17929793 10.1021/jm070590c Metabotropic glutamate receptor 5 1
20346665 10.1016/j.bmcl.2010.03.004 Metabotropic glutamate receptor 1 1
20346665 10.1016/j.bmcl.2010.03.004 Metabotropic glutamate receptor 5 1
19433355 10.1016/j.bmcl.2009.04.104 Metabotropic glutamate receptor 5 1
22266036 10.1016/j.bmcl.2011.12.131 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine