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Compound Detail

CHEMBL3703085

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CN(C)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3703085
Phase Preclinical
Structure Type MOL
InChI Key YTWLQRKOBJUYNS-PVUWLOKVSA-N
5
Targets
10
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

386.9
MW (Da)
3.17
ALogP
6
HBA
2
HBD
100.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClN6O
MW 386.89
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.08

Activity Summary

IC50 10 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.26 8.4233 0.6 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.89 7.89 13.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.72 7.1733 19.0 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.91 5.91 1226.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.52 5.215 3000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 109.0 mL.min-1.kg-1 Rattus norvegicus
CL 26.0 mL.min-1.kg-1 Homo sapiens
CL 41.0 mL.min-1.kg-1 Rattus norvegicus
CL 21.0 mL.min-1.kg-1 Canis lupus familiaris
F 16.0 % Rattus norvegicus
F 42.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.55 nM 9.26 HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... -
Tyrosine-protein kinase JAK1 IC50 = 1.5 nM 8.82 Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in ba... 29156136
Non-receptor tyrosine-protein kinase TYK2 IC50 = 13.0 nM 7.89 Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expr... 29156136
Tyrosine-protein kinase JAK2 IC50 = 19.0 nM 7.72 Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in ba... 29156136
Tyrosine-protein kinase JAK2 IC50 = 23.0 nM 7.64 HTRF Assay: The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3... -
Tyrosine-protein kinase JAK1 IC50 = 64.0 nM 7.19 Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integra... 29156136
Tyrosine-protein kinase JAK2 IC50 = 692.0 nM 6.16 Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrate... 29156136
Tyrosine-protein kinase JAK3 IC50 = 1226.0 nM 5.91 Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in ba... 29156136
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3000.0 nM 5.52 Inhibition of human ERG expressed in HEK293 cells by patch clamp method 29156136
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12200.0 nM 4.91 Displacement of [35S]-MK499 from human ERG expressed in HEK293 cell membranes 29156136

Literature References

PubMed DOI Target Context # Activities
29156136 10.1021/acs.jmedchem.7b01135 Rattus norvegicus 3
29156136 10.1021/acs.jmedchem.7b01135 Canis familiaris 3
29156136 10.1021/acs.jmedchem.7b01135 Tyrosine-protein kinase JAK1 2
29156136 10.1021/acs.jmedchem.7b01135 Tyrosine-protein kinase JAK2 2
29156136 10.1021/acs.jmedchem.7b01135 Unchecked 2
29156136 10.1021/acs.jmedchem.7b01135 Voltage-gated inwardly rectifying potassium channel KCNH2 2
29156136 10.1021/acs.jmedchem.7b01135 ADMET 2
29156136 10.1021/acs.jmedchem.7b01135 Tyrosine-protein kinase JAK3 1
29156136 10.1021/acs.jmedchem.7b01135 Non-receptor tyrosine-protein kinase TYK2 1
29156136 10.1021/acs.jmedchem.7b01135 No relevant target 1

Data from ChEMBL 36 via Core Engine