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Compound Detail

CHEMBL3422007

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Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422007
Phase Preclinical
Structure Type MOL
InChI Key QJNHNXFWOFSZPP-MRXNPFEDSA-N
9
Targets
25
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.59
ALogP
6
HBA
0
HBD
63.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5OS
MW 415.52
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.71

Activity Summary

Ki 16 meas. best 8.0
IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 8.0 7.9733 10.0 3
Neuromedin-K receptor
CHEMBL4429
 Ki 8.0 8.0 10.0 8
Substance-K receptor
CHEMBL2327
 Ki 5.52 5.3025 3000.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.14 5.14 7300.0 1
Substance-P receptor
CHEMBL249
 Ki 4.76 4.76 17200.0 4
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.75 4.75 18000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.58 4.58 26000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.35 4.35 45000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.24 4.24 57000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.07 4.07 86000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 10.0 nM 8.0 Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... 25738882
Neuromedin-K receptor Ki = 10.0 nM 8.0 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 10.0 nM 8.0 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 10.0 nM 8.0 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 10.0 nM 8.0 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 10.0 nM 8.0 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of c... -
Neuromedin-K receptor Ki = 10.0 nM 8.0 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 10.0 nM 8.0 Binding Competition Assay: The ability of compounds of the invention to inhibit ... -
Neuromedin-K receptor Ki = 10.0 nM 8.0 Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... 25738882
Neuromedin-K receptor IC50 = 11.0 nM 7.96 Aequorin Functional Assay: Changes in intracellular calcium levels are a recogni... -
Neuromedin-K receptor IC50 = 11.0 nM 7.96 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Substance-K receptor Ki = 3000.0 nM 5.52 Human NK2 Assay: The affinity of compounds of the invention for the NK2 receptor... -
Substance-K receptor Ki = 5930.0 nM 5.23 Binding Assay: The affinity of compounds of the invention for the NK2 receptor w... -
Substance-K receptor Ki = 5930.0 nM 5.23 Binding Assay: NK2: Binding assays were performed in a 25 mM HEPES/1 mM CaCl2/5 ... -
Substance-K receptor Ki = 5930.0 nM 5.23 Binding Competition Assay: NK2: The affinity of compounds of the invention for t... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7300.0 nM 5.14 Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch-clamp as... 25738882
Substance-P receptor Ki = 17200.0 nM 4.76 Binding Assay: The affinity of compounds of the invention for the NK1 receptor w... -
Substance-P receptor Ki = 17200.0 nM 4.76 Human NK1 Assay: The affinity of compounds of the invention for the NK1 receptor... -
Substance-P receptor Ki = 17200.0 nM 4.76 Binding Assay: NK1: The following radioligand: [3H] substance P (PerkinElmer Cat... -
Substance-P receptor Ki = 17200.0 nM 4.76 Binding Competition Assay: NK1: The affinity of compounds of the invention for t... -

Literature References

PubMed DOI Target Context # Activities
25738882 10.1021/jm5017413 Neuromedin-K receptor 2
25738882 10.1021/jm5017413 No relevant target 2
25738882 10.1021/jm5017413 Cytochrome P450 3A4 1
25738882 10.1021/jm5017413 Cytochrome P450 2D6 1
25738882 10.1021/jm5017413 Cytochrome P450 2C9 1
25738882 10.1021/jm5017413 Cytochrome P450 2C19 1
25738882 10.1021/jm5017413 Cytochrome P450 1A2 1
25738882 10.1021/jm5017413 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine