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Compound Detail

CHEMBL4115030

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C[C@@H]1c2nnc(-c3csc(N(C)C)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4115030
Phase Preclinical
Structure Type MOL
InChI Key FFFWLCPVZQDKGV-CQSZACIVSA-N
3
Targets
17
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.41
ALogP
8
HBA
0
HBD
67.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6OS2
MW 450.59
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.84

Activity Summary

Ki 15 meas. best 8.15
IC50 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 8.15 8.15 7.0 2
Neuromedin-K receptor
CHEMBL4429
 Ki 8.15 8.15 7.0 7
Substance-P receptor
CHEMBL249
 Ki 5.22 5.22 6060.0 4
Substance-K receptor
CHEMBL2327
 Ki 5.0 5.0 9950.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 7.0 nM 8.15 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 7.0 nM 8.15 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 7.0 nM 8.15 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 7.0 nM 8.15 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 7.0 nM 8.15 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 7.0 nM 8.15 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of c... -
Neuromedin-K receptor Ki = 7.0 nM 8.15 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 7.0 nM 8.15 Binding Competition Assay: The ability of compounds of the invention to inhibit ... -
Neuromedin-K receptor IC50 = 7.0 nM 8.15 Aequorin Functional Assay: Changes in intracellular calcium levels are a recogni... -
Substance-P receptor Ki = 6060.0 nM 5.22 Binding Assay: The affinity of compounds of the invention for the NK1 receptor w... -
Substance-P receptor Ki = 6060.0 nM 5.22 Human NK1 Assay: The affinity of compounds of the invention for the NK1 receptor... -
Substance-P receptor Ki = 6060.0 nM 5.22 Binding Assay: NK1: The following radioligand: [3H] substance P (PerkinElmer Cat... -
Substance-P receptor Ki = 6060.0 nM 5.22 Binding Competition Assay: NK1: The affinity of compounds of the invention for t... -
Substance-K receptor Ki = 9950.0 nM 5.0 Binding Assay: The affinity of compounds of the invention for the NK2 receptor w... -
Substance-K receptor Ki = 9950.0 nM 5.0 Human NK2 Assay: The affinity of compounds of the invention for the NK2 receptor... -
Substance-K receptor Ki = 9950.0 nM 5.0 Binding Assay: NK2: Binding assays were performed in a 25 mM HEPES/1 mM CaCl2/5 ... -
Substance-K receptor Ki = 9950.0 nM 5.0 Binding Competition Assay: NK2: The affinity of compounds of the invention for t... -

Data from ChEMBL 36 via Core Engine