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Compound Detail

CHEMBL520086

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Nc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@@H](c1ccccc1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520086
Phase Preclinical
Structure Type MOL
InChI Key ZKGNLARKIMWKFE-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
5.50
ALogP
3
HBA
2
HBD
68.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22FN3O
MW 411.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.08

Activity Summary

Ki 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 6.6 6.6 251.2 1

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus
Cmax - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 251.19 nM 6.6 Binding affinity to NK3 receptor 19117759

Literature References

PubMed DOI Target Context # Activities
19117759 10.1016/j.bmcl.2008.12.005 Brain 2
19117759 10.1016/j.bmcl.2008.12.005 Neuromedin-K receptor 1

Data from ChEMBL 36 via Core Engine