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Compound Detail

CHEMBL3913001

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

Basic Information

ChEMBL ID CHEMBL3913001
Phase Preclinical
Structure Type MOL
InChI Key DMCGPNZWXATPEH-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
3.11
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.67
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 C16H14ClFN6OS
MW 392.85
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.16

Activity Summary

Ki 8 meas. best 7.14
IC50 3 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 7.27 7.27 54.0 3
Neuromedin-K receptor
CHEMBL4429
 Ki 7.14 7.14 73.0 4
Substance-K receptor
CHEMBL2327
 Ki 4.52 4.52 30000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 54.0 nM 7.27 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 54.0 nM 7.27 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 54.0 nM 7.27 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor Ki = 73.0 nM 7.14 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 73.0 nM 7.14 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 73.0 nM 7.14 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 73.0 nM 7.14 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Substance-K receptor Ki = 30000.0 nM 4.52 Binding Assay: The affinity of compounds of the invention for the NK-2 receptor ... -
Substance-K receptor Ki = 30000.0 nM 4.52 Selectivity Assay with Human NK-2: The affinity of compounds of the invention fo... -
Substance-K receptor Ki = 30000.0 nM 4.52 Inhibition Assay: Human NK-2 The affinity of compounds of the invention for the ... -
Substance-K receptor Ki = 30000.0 nM 4.52 Human NK-2 assay: The affinity of compounds of the invention for the NK-2 recept... -

Data from ChEMBL 36 via Core Engine