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Compound Detail

CHEMBL5755444

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Cn1cc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)C3)nc1-c1ccccc1

Basic Information

ChEMBL ID CHEMBL5755444
Phase Preclinical
Structure Type MOL
InChI Key PIEJGRICUXDNBP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
4.73
ALogP
7
HBA
0
HBD
68.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N6OS
MW 466.57
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.63

Activity Summary

Ki 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
Ki 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 750.0 nM 6.12 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of t... -

Data from ChEMBL 36 via Core Engine