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Compound Detail

CHEMBL4779889

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Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)(F)F)s3)cnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779889
Phase Preclinical
Structure Type MOL
InChI Key VBYDZMQKWHOANY-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
30
PK Parameters
12
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
2.71
ALogP
6
HBA
0
HBD
60.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F3N4O2S
MW 396.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.51

Activity Summary

IC50 6 meas. best 8.0
Ki 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, NMDA 2B
CHEMBL1904
 IC50 8.0 7.755 10.0 2
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 IC50 8.0 7.755 10.0 2
Unchecked
CHEMBL612545
 Ki 7.82 7.81 15.0 2
Unchecked
CHEMBL612545
 IC50 7.51 7.51 31.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.82 4.82 15000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1829.0 ng.hr.mL-1 Rattus norvegicus
AUC 126.0 ng.hr.mL-1 Canis lupus familiaris
AUC 268.0 ng.hr.mL-1 Canis lupus familiaris
AUC 156.0 ng.hr.mL-1 Mus musculus
AUC 1829.0 ng.hr.mL-1 Rattus norvegicus
AUC 277.0 ng.hr.mL-1 Rattus norvegicus
AUC 385.0 ng.hr.mL-1 Macaca mulatta
AUC 190.0 ng.hr.mL-1 Macaca mulatta
AUC 536.0 ng.hr.mL-1 Mus musculus
AUC 22777.0 ng.hr.mL-1 Rattus norvegicus
AUC 19729.0 ng.hr.mL-1 Rattus norvegicus
AUC 22537.0 ng.hr.mL-1 Rattus norvegicus
AUC 22276.0 ng.hr.mL-1 Rattus norvegicus
AUC 222000.0 ng.hr.mL-1 Rattus norvegicus
AUC 51858.0 ng.hr.mL-1 Rattus norvegicus
AUC 86378.0 ng.hr.mL-1 Rattus norvegicus
AUC 156267.0 ng.hr.mL-1 Rattus norvegicus
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.4 mL.min-1.g-1 Homo sapiens
CL 26.3 mL.min-1.g-1 Rattus norvegicus
CL 14.7 mL.min-1.g-1 Canis lupus familiaris
CL 16.6 mL.min-1.g-1 Macaca fascicularis
CL 17.0 mL.min-1.kg-1 Canis lupus familiaris
CL 54.0 mL.min-1.kg-1 Mus musculus
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
CL 9.0 mL.min-1.kg-1 Macaca mulatta
Cmax 1208.41 nM Rattus norvegicus
Cmax 765.0 ng/g Rattus norvegicus
Cmax 885.49 nM Canis lupus familiaris
Cmax 1041.9 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, NMDA 2B IC50 = 10.0 nM 8.0 Standard cell-based calcium flux assay: NMDA receptors are ion channels that are... -
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 10.0 nM 8.0 Biological Assay (standard): NMDA receptors are ion channels that are highly per... -
Unchecked Ki = 15.0 nM 7.82 Displacement of 3-[3H] 1-(azetidin-1-yl)-2-[6-(4-fluoro-3-methyl-phenyl)pyrrolo[... 32787105
Unchecked Ki = 16.0 nM 7.8 Displacement of 3-[3H] 1-(azetidin-1-yl)-2-[6-(4-fluoro-3-methyl-phenyl)pyrrolo[... 32787105
Unchecked IC50 = 31.0 nM 7.51 Negative allosteric modulation of human GluN1a/GluN2B receptor expressed in CHO ... 32787105
Glutamate receptor ionotropic, NMDA 2B IC50 = 31.0 nM 7.51 Standard cell-based calcium flux assay: NMDA receptors are ion channels that are... -
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 31.0 nM 7.51 Biological Assay (standard): NMDA receptors are ion channels that are highly per... -
Cytochrome P450 2D6 IC50 = 15000.0 nM 4.82 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 32787105

Literature References

PubMed DOI Target Context # Activities
32787105 10.1021/acs.jmedchem.9b02113 ADMET 97
32787105 10.1021/acs.jmedchem.9b02113 Unchecked 15
32787105 10.1021/acs.jmedchem.9b02113 No relevant target 7
32787105 10.1021/acs.jmedchem.9b02113 Cytochrome P450 3A4 6
32787105 10.1021/acs.jmedchem.9b02113 Voltage-gated inwardly rectifying potassium channel KCNH2 1
32787105 10.1021/acs.jmedchem.9b02113 Cytochrome P450 1A2 1
32787105 10.1021/acs.jmedchem.9b02113 Cytochrome P450 2C19 1
32787105 10.1021/acs.jmedchem.9b02113 Cytochrome P450 2C8 1
32787105 10.1021/acs.jmedchem.9b02113 Cytochrome P450 2C9 1
32787105 10.1021/acs.jmedchem.9b02113 Cytochrome P450 2D6 1
32787105 10.1021/acs.jmedchem.9b02113 Nuclear receptor subfamily 1 group I member 2 1
32787105 10.1021/acs.jmedchem.9b02113 Aryl hydrocarbon receptor 1

Data from ChEMBL 36 via Core Engine