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Compound Detail

CHEMBL1209347

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FC(F)(F)c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209347
Phase Preclinical
Structure Type MOL
InChI Key FEKMHFSHIMPSFV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
4.97
ALogP
4
HBA
1
HBD
37.8
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 C15H10F3N3S
MW 321.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.09

Activity Summary

Ki 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 5
CHEMBL4561
 Ki 7.8 7.8 15.8 2

Pharmacokinetic Data

Parameter Value Units Species
CL 27.0 mL.min-1.kg-1 Rattus norvegicus
CL 27.0 mL.min-1.kg-1 Rattus norvegicus
F 30.0 % Rattus norvegicus
F 30.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 5 Ki = 15.85 nM 7.8 Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed ... 20630754
Neuropeptide Y receptor type 5 Ki = 15.85 nM 7.8 Antagonist activity at human NPY Y5 receptor 20813523

Literature References

PubMed DOI Target Context # Activities
20630754 10.1016/j.bmcl.2010.06.140 Rattus norvegicus 3
24075144 10.1016/j.bmc.2013.08.048 Mycobacterium tuberculosis 3
20813523 10.1016/j.bmcl.2010.08.041 Rattus norvegicus 2
20630754 10.1016/j.bmcl.2010.06.140 Neuropeptide Y receptor type 5 1
20630754 10.1016/j.bmcl.2010.06.140 Neuropeptide Y receptor type 1 1
20630754 10.1016/j.bmcl.2010.06.140 Neuropeptide Y receptor type 2 1
20630754 10.1016/j.bmcl.2010.06.140 Cytochrome P450 1A2 1
20813523 10.1016/j.bmcl.2010.08.041 Neuropeptide Y receptor type 5 1
20813523 10.1016/j.bmcl.2010.08.041 Cytochrome P450 1A2 1
20813523 10.1016/j.bmcl.2010.08.041 Cytochrome P450 2C19 1
20813523 10.1016/j.bmcl.2010.08.041 Cytochrome P450 2C9 1
20813523 10.1016/j.bmcl.2010.08.041 Cytochrome P450 3A4 1
20813523 10.1016/j.bmcl.2010.08.041 Cytochrome P450 2D6 1
20813523 10.1016/j.bmcl.2010.08.041 ADMET 1

Data from ChEMBL 36 via Core Engine