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Compound Detail

CHEMBL5815668

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C[C@H]1c2nnc(-c3csc(-c4ccc(F)cc4)n3)n2CCN1C(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5815668
Phase Preclinical
Structure Type MOL
InChI Key GUFXVFMJWZYTOH-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
4.56
ALogP
6
HBA
0
HBD
63.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F2N5OS
MW 437.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.67

Activity Summary

Ki 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 3000.0 nM 5.52 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of t... -

Data from ChEMBL 36 via Core Engine