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Compound Detail

CHEMBL3608741

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

Basic Information

ChEMBL ID CHEMBL3608741
Phase Preclinical
Structure Type MOL
InChI Key SZEYAOKHLPDWFZ-CYBMUJFWSA-N
6
Targets
20
Activities
2
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
1.82
ALogP
8
HBA
1
HBD
97.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17FN6O2S
MW 388.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.58

Activity Summary

IC50 10 meas. best 7.14
Ki 10 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 7.5 7.5 31.6 5
Neuromedin-K receptor
CHEMBL4429
 IC50 7.14 7.13 73.0 4
Neuromedin-K receptor
CHEMBL3154
 Ki 6.61 6.61 244.0 1
Substance-P receptor
CHEMBL249
 Ki 4.66 4.66 22000.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.3 4.3 50000.0 4
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.27 4.27 54000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.11 4.11 77000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.07 min/ml/kg Rattus norvegicus
F 46.6 % Rattus norvegicus
Fu 0.662 - Rattus norvegicus
Fu 0.995 - Rattus norvegicus
T1/2 3.583 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 = 32.0 nM 7.5 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Neuromedin-K receptor Ki = 32.0 nM 7.5 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 32.0 nM 7.5 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 32.0 nM 7.5 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 31.62 nM 7.5 Binding affinity to human recombinant NK3R by radioligand binding assay 26191358
Neuromedin-K receptor IC50 = 73.0 nM 7.14 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 73.0 nM 7.14 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 73.0 nM 7.14 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 79.43 nM 7.1 Antagonist activity against human recombinant NK3R expressed in CHO cells by aeq... 26191358
Neuromedin-K receptor Ki = 244.0 nM 6.61 Binding affinity to rat NK3R 26191358
Substance-P receptor Ki = 22000.0 nM 4.66 Binding Assay: The affinity of compounds of the invention for the NK-1 receptor ... -
Substance-P receptor Ki = 22000.0 nM 4.66 Selectivity Assay with Human NK-1: The affinity of compounds of the invention fo... -
Substance-P receptor Ki = 22000.0 nM 4.66 Inhibition Assay: Human NK-1: The affinity of compounds of the invention for the... -
Substance-P receptor Ki = 22000.0 nM 4.66 Human NK-1 assay: The affinity of compounds of the invention for the NK-1 recept... -
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 2C19 IC50 = 54000.0 nM 4.27 Inhibition of CYP2C19 (unknown origin) 26191358
Cytochrome P450 2C9 IC50 = 77000.0 nM 4.11 Inhibition of CYP2C9 (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 No relevant target 1
26191358 10.1021/acsmedchemlett.5b00117 Cytochrome P450 3A4 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