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Compound Detail

CHEMBL3608688

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C[C@@H]1c2nnc(-c3nc(C(F)(F)F)ns3)n2CCN1C(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3608688
Phase Preclinical
Structure Type MOL
InChI Key RLKUYZTZCXMODG-MRVPVSSYSA-N
6
Targets
14
Activities
2
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
3.17
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.60
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 C16H12F4N6OS
MW 412.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.89

Activity Summary

IC50 8 meas. best 8.2
Ki 6 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 IC50 8.2 8.1625 6.3 4
Neuromedin-K receptor
CHEMBL4429
 Ki 8.1 7.988 7.9 5
Neuromedin-K receptor
CHEMBL3154
 Ki 7.07 7.07 85.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.41 4.41 39000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.35 4.35 45000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.27 4.27 54000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.24 4.24 57000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.07 min/ml/kg Rattus norvegicus
F 98.2 % Rattus norvegicus
Fu 0.291 - Rattus norvegicus
Fu 0.109 - Rattus norvegicus
T1/2 24.65 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 IC50 = 6.31 nM 8.2 Antagonist activity against human recombinant NK3R expressed in CHO cells by aeq... 26191358
Neuromedin-K receptor IC50 = 7.0 nM 8.15 Functional Assay: Chinese Hamster Ovary recombinant cells expressing the human N... -
Neuromedin-K receptor IC50 = 7.0 nM 8.15 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor IC50 = 7.0 nM 8.15 Aequorin Assay with Human NK-3 Receptor: Changes in intracellular calcium levels... -
Neuromedin-K receptor Ki = 7.943 nM 8.1 Binding affinity to human recombinant NK3R by radioligand binding assay 26191358
Neuromedin-K receptor Ki = 11.0 nM 7.96 Competitive Binding Assay: The affinity of compounds of the invention for the hu... -
Neuromedin-K receptor Ki = 11.0 nM 7.96 Competitive Binding Assays NK-3 receptor: The affinity of compounds of the inven... -
Neuromedin-K receptor Ki = 11.0 nM 7.96 Binding Competition Assay: Human NK-3: The ability of compounds of the invention... -
Neuromedin-K receptor Ki = 11.0 nM 7.96 Competitive Binding Assays: The affinity of compounds of the invention for the h... -
Neuromedin-K receptor Ki = 85.0 nM 7.07 Binding affinity to rat NK3R 26191358
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 39000.0 nM 4.41 Inhibition of human ERG 26191358
Cytochrome P450 2C9 IC50 = 45000.0 nM 4.35 Inhibition of CYP2C9 (unknown origin) 26191358
Cytochrome P450 1A2 IC50 = 54000.0 nM 4.27 Inhibition of CYP1A2 (unknown origin) 26191358
Cytochrome P450 2C19 IC50 = 57000.0 nM 4.24 Inhibition of CYP2C19 (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