Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3608740

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccccc2)[C@@H]3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3608740
Phase Preclinical
Structure Type MOL
InChI Key HQFWWFCJWZXHFM-SNVBAGLBSA-N
7
Targets
18
Activities
2
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.32
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.72
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 C16H16N6OS
MW 340.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.61

Activity Summary

IC50 12 meas. best 7.2
Ki 6 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.3 7.236 50.1 5
Neuromedin-K receptor
CHEMBL4429
 IC50 7.2 7.0725 63.1 4
Neuromedin-K receptor
CHEMBL3154
 Ki 6.24 6.24 573.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.92 4.92 12000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.77 4.77 17000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.51 4.51 31000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.3 4.3 50000.0 4
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.2 4.2 63000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.7 min/ml/kg Rattus norvegicus
F 55.0 % Rattus norvegicus
Fu 0.592 - Rattus norvegicus
Fu 0.604 - Rattus norvegicus
T1/2 0.5833 hr Rattus norvegicus
Tmax 0.75 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 50.12 nM 7.3 Binding affinity to human recombinant NK3R by radioligand binding assay 26191358
Neuromedin-K receptor Ki = 60.0 nM 7.22 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Neuromedin-K receptor Ki = 60.0 nM 7.22 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 60.0 nM 7.22 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 60.0 nM 7.22 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor IC50 = 63.1 nM 7.2 Antagonist activity against human recombinant NK3R expressed in CHO cells by aeq... 26191358
Neuromedin-K receptor IC50 = 93.0 nM 7.03 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 93.0 nM 7.03 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 93.0 nM 7.03 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor Ki = 573.0 nM 6.24 Binding affinity to rat NK3R 26191358
Cytochrome P450 2C9 IC50 = 12000.0 nM 4.92 Inhibition of CYP2C9 (unknown origin) 26191358
Cytochrome P450 2C19 IC50 = 17000.0 nM 4.77 Inhibition of CYP2C19 (unknown origin) 26191358
Cytochrome P450 3A4 IC50 = 31000.0 nM 4.51 Inhibition of CYP3A4 (unknown origin) 26191358
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 50000.0 nM 4.3 hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 50000.0 nM 4.3 hERG Inhibition Assay: The human ether-a-go-go related gene (hERG) encodes the i... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 50000.0 nM 4.3 Inhibition Assay: The hERG inhibition study aims at quantifying the in vitro eff... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 50000.0 nM 4.3 Inhibition of human ERG 26191358
Cytochrome P450 1A2 IC50 = 63000.0 nM 4.2 Inhibition of CYP1A2 (unknown origin) 26191358

Literature References

PubMed DOI Target Context # Activities
26191358 10.1021/acsmedchemlett.5b00117 Rattus norvegicus 6
26191358 10.1021/acsmedchemlett.5b00117 ADMET 5
26191358 10.1021/acsmedchemlett.5b00117 Neuromedin-K receptor 3
26191358 10.1021/acsmedchemlett.5b00117 Caco-2 3
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

Data from ChEMBL 36 via Core Engine