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Compound Detail

CHEMBL5781721

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CN(C)c1ccc(C(=O)N2CCn3c(nnc3-c3csc(-c4ccc(F)cc4)n3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5781721
Phase Preclinical
Structure Type MOL
InChI Key SCMPXXHYTYRKKD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.93
ALogP
7
HBA
0
HBD
67.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21FN6OS
MW 448.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.09

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