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Compound Detail

CHEMBL3608682

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

Basic Information

ChEMBL ID CHEMBL3608682
Phase Preclinical
Structure Type MOL
InChI Key MRAPDPPDTOESHB-SECBINFHSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
1.99
ALogP
7
HBA
0
HBD
89.9
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 C16H15FN6O2
MW 342.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.02

Activity Summary

IC50 7 meas. best 6.8
Ki 5 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 6.96 6.948 110.0 5
Neuromedin-K receptor
CHEMBL4429
 IC50 6.8 6.8 158.5 4
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.47 4.47 34000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.38 4.38 42000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.07 4.07 86000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 110.0 nM 6.96 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 110.0 nM 6.96 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 110.0 nM 6.96 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 110.0 nM 6.96 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Neuromedin-K receptor Ki = 125.89 nM 6.9 Binding affinity to human recombinant NK3R by radioligand binding assay 26191358
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 IC50 = 160.0 nM 6.8 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 160.0 nM 6.8 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 160.0 nM 6.8 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Cytochrome P450 2C19 IC50 = 34000.0 nM 4.47 Inhibition of CYP2C19 (unknown origin) 26191358
Cytochrome P450 2C9 IC50 = 42000.0 nM 4.38 Inhibition of CYP2C9 (unknown origin) 26191358
Cytochrome P450 1A2 IC50 = 86000.0 nM 4.07 Inhibition of CYP1A2 (unknown origin) 26191358

Literature References

PubMed DOI Target Context # Activities
26191358 10.1021/acsmedchemlett.5b00117 Neuromedin-K receptor 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