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Compound Detail

CHEMBL5630592

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Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630592
Phase Preclinical
Structure Type MOL
InChI Key NGYCJCKQJNBHTQ-SNVBAGLBSA-N
1
Targets
2
Activities
1
Assay Types
12
PK Parameters
4
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.07
ALogP
6
HBA
0
HBD
63.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16FN5OS
MW 357.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.64

Activity Summary

IC50 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 7.11 6.74 78.1 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1725.0 ng.hr.mL-1 Rattus norvegicus
AUC 8075.0 ng.hr.mL-1 Rattus norvegicus
CL 6.8 mL.min-1.kg-1 Rattus norvegicus
CL 13.5 mL.min-1.kg-1 Homo sapiens
CL 9.567 mL.min-1.kg-1 Rattus norvegicus
Cmax 0.835 ug.mL-1 Rattus norvegicus
Cmax 1.322 ug.mL-1 Rattus norvegicus
F 93.6 % Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus
T1/2 2.62 hr Rattus norvegicus
Tmax 0.33 hr Rattus norvegicus
Vd 1.976 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 78.12 nM 7.11 Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 c... 37247507
Neuromedin-K receptor IC50 = 430.6 nM 6.37 Antagonist activity at human NK3R expressed in HEK293T cells assessed as reducti... 37247507

Literature References

PubMed DOI Target Context # Activities
37247507 10.1016/j.ejmech.2023.115486 ADMET 15
37247507 10.1016/j.ejmech.2023.115486 Neuromedin-K receptor 2
37247507 10.1016/j.ejmech.2023.115486 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37247507 10.1016/j.ejmech.2023.115486 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine