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Compound Detail

CHEMBL3608687

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

Basic Information

ChEMBL ID CHEMBL3608687
Phase Preclinical
Structure Type MOL
InChI Key ZMIOQWILBZBCHW-SECBINFHSA-N
6
Targets
17
Activities
2
Assay Types
5
PK Parameters
13
Publications
0
Known Names

Molecular Properties

374.9
MW (Da)
2.98
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClN6OS
MW 374.86
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.78

Activity Summary

IC50 12 meas. best 7.5
Ki 5 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.72 7.716 19.0 5
Neuromedin-K receptor
CHEMBL4429
 IC50 7.5 7.5 31.6 4
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.16 5.16 7000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.3 4.3 50000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.18 4.18 66000.0 4
Cytochrome P450 2D6
CHEMBL289
 IC50 4.06 4.06 88000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.0 4.0 99000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.2 min/ml/kg Rattus norvegicus
F 73.6 % Rattus norvegicus
Fu 0.408 - Rattus norvegicus
Fu - - Rattus norvegicus
T1/2 4.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 19.0 nM 7.72 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Neuromedin-K receptor Ki = 19.0 nM 7.72 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 19.0 nM 7.72 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 19.0 nM 7.72 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 19.95 nM 7.7 Binding affinity to human recombinant NK3R by radioligand binding assay 26191358
Neuromedin-K receptor IC50 = 32.0 nM 7.5 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 32.0 nM 7.5 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 32.0 nM 7.5 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 31.62 nM 7.5 Antagonist activity against human recombinant NK3R expressed in CHO cells by aeq... 26191358
Cytochrome P450 2C9 IC50 = 7000.0 nM 5.16 Inhibition of CYP2C9 (unknown origin) 26191358
Cytochrome P450 2C19 IC50 = 50000.0 nM 4.3 Inhibition of CYP2C19 (unknown origin) 26191358
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 66000.0 nM 4.18 Inhibition of human ERG 26191358
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 66000.0 nM 4.18 Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro eff... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 66000.0 nM 4.18 hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 66000.0 nM 4.18 hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i... -
Cytochrome P450 2D6 IC50 = 88000.0 nM 4.06 Inhibition of CYP2D6 (unknown origin) 26191358
Cytochrome P450 1A2 IC50 = 99000.0 nM 4.0 Inhibition of CYP1A2 (unknown origin) 26191358

Literature References

PubMed DOI Target Context # Activities
26191358 10.1021/acsmedchemlett.5b00117 Rattus norvegicus 4
26191358 10.1021/acsmedchemlett.5b00117 Caco-2 3
26191358 10.1021/acsmedchemlett.5b00117 Neuromedin-K receptor 2
26191358 10.1021/acsmedchemlett.5b00117 Plasma 2
26191358 10.1021/acsmedchemlett.5b00117 Brain 2
26191358 10.1021/acsmedchemlett.5b00117 Cytochrome P450 3A4 1
26191358 10.1021/acsmedchemlett.5b00117 No relevant target 1
26191358 10.1021/acsmedchemlett.5b00117 Cytochrome P450 2D6 1
26191358 10.1021/acsmedchemlett.5b00117 Cytochrome P450 2C9 1
26191358 10.1021/acsmedchemlett.5b00117 Cytochrome P450 2C19 1
26191358 10.1021/acsmedchemlett.5b00117 Cytochrome P450 1A2 1
26191358 10.1021/acsmedchemlett.5b00117 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26191358 10.1021/acsmedchemlett.5b00117 ADMET 1

Data from ChEMBL 36 via Core Engine