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Compound Detail

CHEMBL3899877

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Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)cc2)C3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3899877
Phase Preclinical
Structure Type MOL
InChI Key ZMIOQWILBZBCHW-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

374.9
MW (Da)
2.98
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClN6OS
MW 374.86
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.78

Activity Summary

Ki 8 meas. best 7.39
IC50 3 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.39 7.39 41.0 4
Neuromedin-K receptor
CHEMBL4429
 IC50 7.28 7.28 52.0 3
Substance-P receptor
CHEMBL249
 Ki 4.5 4.5 32000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 41.0 nM 7.39 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 41.0 nM 7.39 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 41.0 nM 7.39 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 41.0 nM 7.39 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Neuromedin-K receptor IC50 = 52.0 nM 7.28 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 52.0 nM 7.28 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 52.0 nM 7.28 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Substance-P receptor Ki = 32000.0 nM 4.5 Binding Assay: The affinity of compounds of the invention for the NK-1 receptor ... -
Substance-P receptor Ki = 32000.0 nM 4.5 Selectivity Assay with Human NK-1: The affinity of compounds of the invention fo... -
Substance-P receptor Ki = 32000.0 nM 4.5 Inhibition Assay: Human NK-1: The affinity of compounds of the invention for the... -
Substance-P receptor Ki = 32000.0 nM 4.5 Human NK-1 assay: The affinity of compounds of the invention for the NK-1 recept... -

Data from ChEMBL 36 via Core Engine