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Compound Detail

CHEMBL3936869

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Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3936869
Phase Preclinical
Structure Type MOL
InChI Key ZMVUVIKWZWFBIB-UHFFFAOYSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

409.3
MW (Da)
3.63
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.65
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 C16H14Cl2N6OS
MW 409.30
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.88

Activity Summary

Ki 12 meas. best 7.58
IC50 3 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.58 7.58 26.0 4
Neuromedin-K receptor
CHEMBL4429
 IC50 7.47 7.47 34.0 3
Substance-P receptor
CHEMBL249
 Ki 4.68 4.68 21000.0 4
Substance-K receptor
CHEMBL2327
 Ki 4.55 4.55 28000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 26.0 nM 7.58 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 26.0 nM 7.58 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 26.0 nM 7.58 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 26.0 nM 7.58 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Neuromedin-K receptor IC50 = 34.0 nM 7.47 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 34.0 nM 7.47 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 34.0 nM 7.47 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Substance-P receptor Ki = 21000.0 nM 4.68 Binding Assay: The affinity of compounds of the invention for the NK-1 receptor ... -
Substance-P receptor Ki = 21000.0 nM 4.68 Selectivity Assay with Human NK-1: The affinity of compounds of the invention fo... -
Substance-P receptor Ki = 21000.0 nM 4.68 Inhibition Assay: Human NK-1: The affinity of compounds of the invention for the... -
Substance-P receptor Ki = 21000.0 nM 4.68 Human NK-1 assay: The affinity of compounds of the invention for the NK-1 recept... -
Substance-K receptor Ki = 28000.0 nM 4.55 Binding Assay: The affinity of compounds of the invention for the NK-2 receptor ... -
Substance-K receptor Ki = 28000.0 nM 4.55 Selectivity Assay with Human NK-2: The affinity of compounds of the invention fo... -
Substance-K receptor Ki = 28000.0 nM 4.55 Inhibition Assay: Human NK-2 The affinity of compounds of the invention for the ... -
Substance-K receptor Ki = 28000.0 nM 4.55 Human NK-2 assay: The affinity of compounds of the invention for the NK-2 recept... -

Data from ChEMBL 36 via Core Engine