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Compound Detail

CHEMBL3422010

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Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3422010
Phase Preclinical
Structure Type MOL
InChI Key BWTVMVHFJRFVFO-CYBMUJFWSA-N
11
Targets
38
Activities
2
Assay Types
27
PK Parameters
20
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
4.66
ALogP
7
HBA
0
HBD
63.9
PSA (Ų)
0.48
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 C21H19N5OS2
MW 421.55
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.73

Activity Summary

Ki 24 meas. best 7.9
IC50 14 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.9 7.8222 12.6 9
Neuromedin-K receptor
CHEMBL4429
 IC50 7.8 7.8 15.8 4
NK-3 receptor
CHEMBL3421526
 Ki 7.7 7.7 19.9 1
Unchecked
CHEMBL612545
 Ki 7.7 7.7 20.0 1
Neuromedin-K receptor
CHEMBL3154
 Ki 7.12 7.1133 76.0 3
Substance-K receptor
CHEMBL2327
 Ki 4.9 4.86 12589.2 5
Substance-P receptor
CHEMBL249
 Ki 4.9 4.9 12589.2 5
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.68 4.68 21000.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.62 4.62 24000.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.58 4.58 26000.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.47 4.47 34000.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 4.3 4.3 50000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 7.4 mL.min-1.kg-1 Rattus norvegicus
CL 16.5 mL.min-1.kg-1 Macaca fascicularis
CL 7.4 min/ml/kg Rattus norvegicus
CL 16.5 min/ml/kg Macaca mulatta
F 119.0 % Rattus norvegicus
F 12.0 % Macaca fascicularis
F 25.0 % Macaca fascicularis
F 119.0 % Rattus norvegicus
F 12.0 % Macaca mulatta
Fu 0.055 - Rattus norvegicus
Fu 0.028 - Rattus norvegicus
Fu 13.3 nM Rattus norvegicus
Fu 7.79 nM Rattus norvegicus
Fu 0.043 - Macaca mulatta
Fu 0.055 - Rattus norvegicus
Fu 0.043 - Macaca mulatta
Fu 0.028 - Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus
T1/2 3.5 hr Macaca fascicularis
T1/2 2.1 hr Rattus norvegicus
T1/2 3.5 hr Macaca mulatta
Tmax 0.75 hr Rattus norvegicus
Tmax 1.5 hr Macaca fascicularis
Tmax 1.0 hr Macaca fascicularis
Tmax 2.5 hr Rattus norvegicus
Tmax 1.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 12.59 nM 7.9 Binding affinity to human recombinant NK3R by radioligand binding assay 26191358
Neuromedin-K receptor Ki = 12.59 nM 7.9 Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... 25738882
Neuromedin-K receptor IC50 = 15.85 nM 7.8 Antagonist activity against human recombinant NK3R expressed in CHO cells by aeq... 26191358
Neuromedin-K receptor Ki = 16.0 nM 7.8 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 16.0 nM 7.8 Binding Competition Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 16.0 nM 7.8 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 16.0 nM 7.8 Competitive Binding Assay: NK3: The ability of compounds of the invention to inh... -
Neuromedin-K receptor Ki = 16.0 nM 7.8 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of c... -
Neuromedin-K receptor Ki = 16.0 nM 7.8 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Neuromedin-K receptor Ki = 16.0 nM 7.8 Binding Competition Assay: The ability of compounds of the invention to inhibit ... -
Neuromedin-K receptor IC50 = 15.85 nM 7.8 Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... 25738882
Neuromedin-K receptor IC50 = 16.0 nM 7.8 Aequorin Functional Assay: Changes in intracellular calcium levels are a recogni... -
Neuromedin-K receptor IC50 = 16.0 nM 7.8 Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of... -
Unchecked Ki = 20.0 nM 7.7 Binding affinity to monkey NK3R 26191358
NK-3 receptor Ki = 19.95 nM 7.7 Displacement of [3H]-SB222200 from monkey NK3R after 90 mins by scintillation co... 25738882
Neuromedin-K receptor Ki = 76.0 nM 7.12 Binding affinity to rat NK3R 26191358
Neuromedin-K receptor Ki = 76.0 nM 7.12 Displacement of [3H]-SB222200 from rat NK3R after 90 mins by scintillation count... 25738882
Neuromedin-K receptor Ki = 79.43 nM 7.1 Displacement of [3H]-SB222200 from rat NK3R after 90 mins by scintillation count... 25738882
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

Literature References

PubMed DOI Target Context # Activities
25738882 10.1021/jm5017413 Cynomolgus monkey 15
25738882 10.1021/jm5017413 Rattus norvegicus 13
25738882 10.1021/jm5017413 ADMET 12
26191358 10.1021/acsmedchemlett.5b00117 ADMET 7
26191358 10.1021/acsmedchemlett.5b00117 Rattus norvegicus 6
26191358 10.1021/acsmedchemlett.5b00117 Rhesus monkey 5
25738882 10.1021/jm5017413 Neuromedin-K receptor 4
26191358 10.1021/acsmedchemlett.5b00117 Plasma 4
26191358 10.1021/acsmedchemlett.5b00117 Neuromedin-K receptor 3
25738882 10.1021/jm5017413 Molecular identity unknown 3
26191358 10.1021/acsmedchemlett.5b00117 Caco-2 3
25738882 10.1021/jm5017413 No relevant target 2
25738882 10.1021/jm5017413 Plasma 2
26191358 10.1021/acsmedchemlett.5b00117 Brain 2
25738882 10.1021/jm5017413 Gonadotropin-releasing hormone receptor 1
25738882 10.1021/jm5017413 Kappa-type opioid receptor 1
25738882 10.1021/jm5017413 KiSS-1 receptor 1
25738882 10.1021/jm5017413 Substance-K receptor 1
26191358 10.1021/acsmedchemlett.5b00117 Cynomolgus monkey 1
25738882 10.1021/jm5017413 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine