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Compound Detail

CHEMBL3608684

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Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3608684
Phase Preclinical
Structure Type MOL
InChI Key UHNVQJPBRBMNNN-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
6
PK Parameters
14
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
1.90
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.71
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 C15H13FN6OS
MW 344.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.24

Activity Summary

IC50 5 meas. best 6.8
Ki 5 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.0 6.8875 100.0 4
Neuromedin-K receptor
CHEMBL4429
 IC50 6.8 6.8 158.5 1
Neuromedin-K receptor
CHEMBL3154
 Ki 5.69 5.69 2033.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.3 4.3 50000.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.25 4.25 56000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.09 4.09 82000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.94 min/ml/kg Rattus norvegicus
F 126.0 % Rattus norvegicus
Fu 0.674 - Rattus norvegicus
Fu 0.436 - Rattus norvegicus
T1/2 3.983 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 Ki = 100.0 nM 7.0 Binding affinity to human recombinant NK3R by radioligand binding assay 26191358
Neuromedin-K receptor Ki = 140.0 nM 6.85 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor3H-SB222200 Bindin... -
Neuromedin-K receptor Ki = 140.0 nM 6.85 Radioligand Binding Assay: NK-2/NK-3: The affinity of compounds of the invention... -
Neuromedin-K receptor Ki = 140.0 nM 6.85 Radioligand Binding Assay: NK-2/NK-3: The affinity of compounds of the invention... -
Neuromedin-K receptor IC50 = 158.49 nM 6.8 Antagonist activity against human recombinant NK3R expressed in CHO cells by aeq... 26191358
Neuromedin-K receptor Ki = 2033.0 nM 5.69 Binding affinity to rat NK3R 26191358
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 50000.0 nM 4.3 Inhibition of human ERG 26191358
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 50000.0 nM 4.3 hERG Inhibition Assay : The determination of plasma protein binding (PPB) of a c... -
Cytochrome P450 2C19 IC50 = 56000.0 nM 4.25 Inhibition of CYP2C19 (unknown origin) 26191358
Cytochrome P450 2C9 IC50 = 82000.0 nM 4.09 Inhibition of CYP2C9 (unknown origin) 26191358

Literature References

PubMed DOI Target Context # Activities
26191358 10.1021/acsmedchemlett.5b00117 Rattus norvegicus 10
26191358 10.1021/acsmedchemlett.5b00117 ADMET 5
26191358 10.1021/acsmedchemlett.5b00117 Neuromedin-K receptor 3
26191358 10.1021/acsmedchemlett.5b00117 Rhesus monkey 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