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Compound Detail

CHEMBL4279819

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CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CC#N)CC12CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279819
Phase Preclinical
Structure Type MOL
InChI Key VCBQNQKWRAHHIR-LBPRGKRZSA-N
4
Targets
9
Activities
1
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
1.30
ALogP
5
HBA
1
HBD
88.9
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N6O
MW 310.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.56

Activity Summary

IC50 9 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.07 7.5067 8.5 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.6 6.6 250.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.39 6.39 410.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.96 5.96 1092.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2100.0 ng.hr.mL-1 Rattus norvegicus
AUC 1900.0 ng.hr.mL-1 Rattus norvegicus
AUC 920.0 ng.hr.mL-1 Rattus norvegicus
AUC 900.0 ng.hr.mL-1 Rattus norvegicus
Cmax 3222.06 nM Rattus norvegicus
F 110.0 % Rattus norvegicus
MRT 3.1 hr Rattus norvegicus
MRT 1.1 hr Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus
T1/2 1.2 hr Rattus norvegicus
Tmax 0.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 8.5 nM 8.07 Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in pres... 30108938
Tyrosine-protein kinase JAK1 IC50 = 8.5 nM 8.07 In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 250.0 nM 6.6 Inhibition of human TYK2 using GGMEDIYFEFMGGKKK as substrate after 40 mins in pr... 30108938
Non-receptor tyrosine-protein kinase TYK2 IC50 = 252.0 nM 6.6 In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,... -
Tyrosine-protein kinase JAK2 IC50 = 410.0 nM 6.39 Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substr... 30108938
Tyrosine-protein kinase JAK1 IC50 = 412.0 nM 6.38 In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,... -
Tyrosine-protein kinase JAK3 IC50 = 1100.0 nM 5.96 Inhibition of human JAK3 using GGEEEEYFELVKKKK as substrate after 40 mins in pre... 30108938
Tyrosine-protein kinase JAK3 IC50 = 1092.0 nM 5.96 In Vitro JAK Kinase Inhibition Test: Kinases used were human-derived JAK1, JAK2,... -

Literature References

PubMed DOI Target Context # Activities
30108938 10.1039/C7MD00568G Rattus norvegicus 15
30108938 10.1039/C7MD00568G ADMET 13
30108938 10.1039/C7MD00568G Mus musculus 7
30108938 10.1039/C7MD00568G Unchecked 3
30108938 10.1039/C7MD00568G Tyrosine-protein kinase JAK2 2
30108938 10.1039/C7MD00568G Rho-associated protein kinase 2 2
30108938 10.1039/C7MD00568G Non-receptor tyrosine-protein kinase TYK2 2
30108938 10.1039/C7MD00568G Tyrosine-protein kinase JAK3 2
30108938 10.1039/C7MD00568G Tyrosine-protein kinase JAK1 2
30108938 10.1039/C7MD00568G No relevant target 1
30108938 10.1039/C7MD00568G Voltage-gated inwardly rectifying potassium channel KCNH2 1
30108938 10.1039/C7MD00568G Cytochrome P450 1A2 1
30108938 10.1039/C7MD00568G Cytochrome P450 2A6 1
30108938 10.1039/C7MD00568G Cytochrome P450 2B6 1
30108938 10.1039/C7MD00568G Cytochrome P450 2C8 1
30108938 10.1039/C7MD00568G Cytochrome P450 2C9 1
30108938 10.1039/C7MD00568G Cytochrome P450 2C19 1
30108938 10.1039/C7MD00568G Cytochrome P450 2D6 1
30108938 10.1039/C7MD00568G Cytochrome P450 2E1 1
30108938 10.1039/C7MD00568G Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine