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Compound Detail

CHEMBL4302264

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Cc1cc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4302264
Phase Preclinical
Structure Type MOL
InChI Key ISGNQURUMOYRMQ-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.24
ALogP
3
HBA
0
HBD
38.1
PSA (Ų)
0.74
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 C18H18FN3O
MW 311.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.02

Activity Summary

IC50 3 meas. best 8.7
Ki 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, NMDA 2B
CHEMBL1904
 IC50 8.7 7.5 2.0 2
Glutamate receptor ionotropic, NMDA 2B
CHEMBL311
 Ki 7.96 7.96 11.0 1
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 IC50 7.6 7.6 25.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.23 5.23 5900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1587.0 ng.hr.mL-1 Rattus norvegicus
CL 32.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 4432.17 nM Rattus norvegicus
Cmax 1426.0 ng/mg Rattus norvegicus
Tmax 0.42 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, NMDA 2B IC50 = 2.0 nM 8.7 Inhibition of Specific Binding to the Rat NR1/NR2B Receptor: The assay depends o... -
Glutamate receptor ionotropic, NMDA 2B Ki = 11.0 nM 7.96 Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo... 30891123
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 25.0 nM 7.6 Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in C... 30891123
Glutamate receptor ionotropic, NMDA 2B IC50 = 501.0 nM 6.3 Inhibition of Specific Binding to the Rat NR1/NR2B Receptor: The assay depends o... -
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 5900.0 nM 5.23 Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 ce... 30891123

Literature References

PubMed DOI Target Context # Activities
30891123 10.1021/acsmedchemlett.8b00542 ADMET 14
30891123 10.1021/acsmedchemlett.8b00542 Rattus norvegicus 7
30891123 10.1021/acsmedchemlett.8b00542 Glutamate receptor ionotropic, NMDA 2B 1
30891123 10.1021/acsmedchemlett.8b00542 Glutamate NMDA receptor; GRIN1/GRIN2B 1
30891123 10.1021/acsmedchemlett.8b00542 Cytochrome P450 1A2 1
30891123 10.1021/acsmedchemlett.8b00542 Cytochrome P450 2C19 1
30891123 10.1021/acsmedchemlett.8b00542 Cytochrome P450 2C8 1
30891123 10.1021/acsmedchemlett.8b00542 Cytochrome P450 2C9 1
30891123 10.1021/acsmedchemlett.8b00542 Cytochrome P450 2D6 1
30891123 10.1021/acsmedchemlett.8b00542 Cytochrome P450 3A4 1
30891123 10.1021/acsmedchemlett.8b00542 Voltage-gated inwardly rectifying potassium channel KCNH2 1
32787105 10.1021/acs.jmedchem.9b02113 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine