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Compound Detail

CHEMBL3422017

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Cc1noc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422017
Phase Preclinical
Structure Type MOL
InChI Key MPIGZKVWBCATSN-GFCCVEGCSA-N
8
Targets
19
Activities
2
Assay Types
8
PK Parameters
14
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.58
ALogP
8
HBA
0
HBD
89.9
PSA (Ų)
0.52
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 C20H18N6O2S
MW 406.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.99

Activity Summary

Ki 11 meas. best 7.6
IC50 8 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NK-3 receptor
CHEMBL3421526
 Ki 7.6 7.6 25.1 1
Neuromedin-K receptor
CHEMBL4429
 IC50 7.6 7.52 25.1 3
Neuromedin-K receptor
CHEMBL4429
 Ki 7.6 7.5475 25.1 8
Neuromedin-K receptor
CHEMBL3154
 Ki 6.94 6.92 116.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.29 5.29 5100.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.5 4.5 32000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.4 4.4 40000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.27 4.27 54000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.26 4.26 55000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 11.3 mL.min-1.kg-1 Rattus norvegicus
F 66.0 % Rattus norvegicus
Fu 0.108 - Rattus norvegicus
Fu 0.084 - Rattus norvegicus
Fu 126.0 nM Rattus norvegicus
Fu 50.5 nM Rattus norvegicus
T1/2 1.033 hr Rattus norvegicus
Tmax 0.5833 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor IC50 = 25.12 nM 7.6 Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... 25738882
Neuromedin-K receptor Ki = 25.12 nM 7.6 Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... 25738882
NK-3 receptor Ki = 25.12 nM 7.6 Displacement of [3H]-SB222200 from monkey NK3R after 90 mins by scintillation co... 25738882
Neuromedin-K receptor Ki = 29.0 nM 7.54 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 29.0 nM 7.54 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 29.0 nM 7.54 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 29.0 nM 7.54 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 29.0 nM 7.54 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of c... -
Neuromedin-K receptor Ki = 29.0 nM 7.54 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 29.0 nM 7.54 Binding Competition Assay: The ability of compounds of the invention to inhibit ... -
Neuromedin-K receptor IC50 = 33.0 nM 7.48 Aequorin Functional Assay: Changes in intracellular calcium levels are a recogni... -
Neuromedin-K receptor IC50 = 33.0 nM 7.48 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 116.0 nM 6.94 Displacement of [3H]-SB222200 from rat NK3R after 90 mins by scintillation count... 25738882
Neuromedin-K receptor Ki = 125.89 nM 6.9 Displacement of [3H]-SB222200 from rat NK3R after 90 mins by scintillation count... 25738882
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5100.0 nM 5.29 Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch-clamp as... 25738882
Cytochrome P450 1A2 IC50 = 32000.0 nM 4.5 Inhibition of CYP1A2 (unknown origin) by luciferase reporter assay in presence o... 25738882
Cytochrome P450 2C9 IC50 = 40000.0 nM 4.4 Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence o... 25738882
Cytochrome P450 2C19 IC50 = 54000.0 nM 4.27 Inhibition of CYP2C19 (unknown origin) by luciferase reporter assay in presence ... 25738882
Cytochrome P450 3A4 IC50 = 55000.0 nM 4.26 Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence o... 25738882

Literature References

PubMed DOI Target Context # Activities
25738882 10.1021/jm5017413 ADMET 10
25738882 10.1021/jm5017413 Rattus norvegicus 8
25738882 10.1021/jm5017413 Neuromedin-K receptor 4
25738882 10.1021/jm5017413 Molecular identity unknown 3
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
25738882 10.1021/jm5017413 NK-3 receptor 1
25738882 10.1021/jm5017413 Kappa-type opioid receptor 1
25738882 10.1021/jm5017413 Plasma 1

Data from ChEMBL 36 via Core Engine