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Compound Detail

CHEMBL5990807

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O=C(c1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1)N1CCn2c(nnc2-c2ccccn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5990807
Phase Preclinical
Structure Type MOL
InChI Key KMEQFUXDIMISAU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
3.41
ALogP
6
HBA
1
HBD
92.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F3N7O
MW 439.40
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.06

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