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Compound Detail

CHEMBL3422018

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Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422018
Phase Preclinical
Structure Type MOL
InChI Key DHRKQJQSMYHSPN-GFCCVEGCSA-N
11
Targets
27
Activities
2
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
4.05
ALogP
8
HBA
0
HBD
76.8
PSA (Ų)
0.50
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 C20H18N6OS2
MW 422.54
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.82

Activity Summary

IC50 19 meas. best 8.7
Ki 8 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 8.7 8.245 2.0 6
Neuromedin-K receptor
CHEMBL4429
 Ki 8.5 8.5 3.2 2
NK-3 receptor
CHEMBL3421526
 Ki 8.2 8.2 6.3 1
Neuromedin-K receptor
CHEMBL3154
 Ki 7.7 7.6733 19.9 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.88 5.36 1310.0 3
Substance-K receptor
CHEMBL2327
 Ki 4.9 4.9 12589.2 1
Substance-P receptor
CHEMBL249
 Ki 4.9 4.9 12589.2 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.89 4.89 13000.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.72 4.72 19000.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 4.41 4.41 39000.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.17 4.17 67000.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 4.1 4.1 79000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 7.3 mL.min-1.kg-1 Rattus norvegicus
CL 7.3 min/ml/kg Rattus norvegicus
F - % Rattus norvegicus
Fu 0.065 - Rattus norvegicus
Fu 0.031 - Rattus norvegicus
Fu 60.9 nM Rattus norvegicus
Fu 39.2 nM Rattus norvegicus
Fu 0.065 - Rattus norvegicus
Fu 0.031 - Rattus norvegicus
T1/2 4.45 hr Rattus norvegicus
T1/2 4.45 hr Rattus norvegicus
Tmax 2.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 2.0 nM 8.7 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor IC50 = 2.0 nM 8.7 Aequorin Functional Assay: Changes in intracellular calcium levels are a recogni... -
Neuromedin-K receptor Ki = 3.162 nM 8.5 Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... 25738882
Neuromedin-K receptor Ki = 3.162 nM 8.5 Binding affinity to human recombinant NK3R by radioligand binding assay 26191358
Neuromedin-K receptor IC50 = 3.981 nM 8.4 Antagonist activity against human recombinant NK3R expressed in CHO cells by aeq... 26191358
Neuromedin-K receptor IC50 = 3.981 nM 8.4 Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... 25738882
NK-3 receptor Ki = 6.31 nM 8.2 Displacement of [3H]-SB222200 from monkey NK3R after 90 mins by scintillation co... 25738882
Neuromedin-K receptor IC50 = 18.26 nM 7.74 Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 c... 37247507
Neuromedin-K receptor Ki = 19.95 nM 7.7 Displacement of [3H]-SB222200 from rat NK3R after 90 mins by scintillation count... 25738882
Neuromedin-K receptor Ki = 22.0 nM 7.66 Binding affinity to rat NK3R 26191358
Neuromedin-K receptor Ki = 22.0 nM 7.66 Displacement of [3H]-SB222200 from rat NK3R after 90 mins by scintillation count... 25738882
Neuromedin-K receptor IC50 = 29.51 nM 7.53 Antagonist activity at human NK3R expressed in HEK293T cells assessed as reducti... 37247507
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1310.0 nM 5.88 Inhibition of human ERG expressed in CHO-K1 cells measured every 20 sec by autom... 37247507
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8000.0 nM 5.1 Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch-clamp as... 25738882
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8000.0 nM 5.1 Inhibition of human ERG 26191358
Substance-P receptor Ki = 12589.25 nM 4.9 Displacement of [3H]-Substance P from human NK1R after 90 mins by scintillation ... 25738882
Substance-K receptor Ki = 12589.25 nM 4.9 Displacement of [125I]-neurokinin A from human NK2R after 90 mins by scintillati... 25738882
Cytochrome P450 2C9 IC50 = 13000.0 nM 4.89 Inhibition of CYP2C9 (unknown origin) 26191358
Cytochrome P450 2C9 IC50 = 13000.0 nM 4.89 Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence o... 25738882
Cytochrome P450 2C19 IC50 = 19000.0 nM 4.72 Inhibition of CYP2C19 (unknown origin) 26191358

Literature References

PubMed DOI Target Context # Activities
25738882 10.1021/jm5017413 ADMET 10
26191358 10.1021/acsmedchemlett.5b00117 Rattus norvegicus 6
26191358 10.1021/acsmedchemlett.5b00117 ADMET 5
25738882 10.1021/jm5017413 Neuromedin-K receptor 4
25738882 10.1021/jm5017413 Rattus norvegicus 4
26191358 10.1021/acsmedchemlett.5b00117 Neuromedin-K receptor 3
26191358 10.1021/acsmedchemlett.5b00117 Caco-2 3
25738882 10.1021/jm5017413 Molecular identity unknown 3
25738882 10.1021/jm5017413 No relevant target 2
37247507 10.1016/j.ejmech.2023.115486 Neuromedin-K receptor 2
26191358 10.1021/acsmedchemlett.5b00117 Plasma 2
26191358 10.1021/acsmedchemlett.5b00117 Brain 2
25738882 10.1021/jm5017413 Substance-K receptor 1
25738882 10.1021/jm5017413 KiSS-1 receptor 1
25738882 10.1021/jm5017413 Kappa-type opioid receptor 1
25738882 10.1021/jm5017413 Gonadotropin-releasing hormone receptor 1
25738882 10.1021/jm5017413 NK-3 receptor 1
25738882 10.1021/jm5017413 Voltage-gated inwardly rectifying potassium channel KCNH2 1
25738882 10.1021/jm5017413 Cytochrome P450 2C19 1
25738882 10.1021/jm5017413 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine