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Compound Detail

CHEMBL3765822

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CC(C)[C@@H](C)n1cc(-c2cc(C(C)(C)O)n(C)n2)c2[nH]nc(N)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3765822
Phase Preclinical
Structure Type MOL
InChI Key MUDVASGRHKWSTJ-SNVBAGLBSA-N
8
Targets
10
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.15
ALogP
7
HBA
3
HBD
114.8
PSA (Ų)
0.66
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 C18H26N6O2
MW 358.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.70

Activity Summary

IC50 10 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.68 7.7 2.1 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.48 8.48 3.3 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.8 7.8 16.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.77 6.675 17.0 2
JAK1/TYK2
CHEMBL3301391
 IC50 7.19 7.19 65.0 1
JAK1/JAK2/TYK2
CHEMBL3301390
 IC50 6.64 6.64 230.0 1
JAK2/TYK2
CHEMBL3301392
 IC50 6.64 6.64 230.0 1
JAK3/JAK1
CHEMBL3038491
 IC50 6.55 6.55 280.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 609.0 ng.hr.mL-1 Rattus norvegicus
CL 18.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 599.8 nM Rattus norvegicus
F 67.7 % Rattus norvegicus
MRT 2.19 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2.1 nM 8.68 Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Uli... 26701356
Tyrosine-protein kinase JAK3 IC50 = 3.3 nM 8.48 Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed... 26701356
Tyrosine-protein kinase JAK1 IC50 = 16.0 nM 7.8 Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed... 26701356
Tyrosine-protein kinase JAK2 IC50 = 17.0 nM 7.77 Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed... 26701356
JAK1/TYK2 IC50 = 65.0 nM 7.19 Inhibition of TYK2/JAK1 in human PBMC assessed as reduction in IFNalpha-induced ... 26701356
Non-receptor tyrosine-protein kinase TYK2 IC50 = 190.0 nM 6.72 Inhibition of TYK2 in human Jurkat cells assessed as reduction in IL-23-induced ... 26701356
JAK1/JAK2/TYK2 IC50 = 230.0 nM 6.64 Inhibition of JAK1/JAK2/TYK2 in human PBMC assessed as reduction in IL-6-induced... 26701356
JAK2/TYK2 IC50 = 230.0 nM 6.64 Inhibition of TYK2/JAK2 in human PBMC assessed as reduction in IL-23-induced STA... 26701356
JAK3/JAK1 IC50 = 280.0 nM 6.55 Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL-21-induced STA... 26701356
Tyrosine-protein kinase JAK2 IC50 = 2600.0 nM 5.58 Inhibition of JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 p... 26701356

Literature References

PubMed DOI Target Context # Activities
26701356 10.1021/acs.jmedchem.5b01857 Rattus norvegicus 7
26701356 10.1021/acs.jmedchem.5b01857 Unchecked 4
26701356 10.1021/acs.jmedchem.5b01857 Tyrosine-protein kinase JAK2 2
26701356 10.1021/acs.jmedchem.5b01857 Non-receptor tyrosine-protein kinase TYK2 2
26701356 10.1021/acs.jmedchem.5b01857 Tyrosine-protein kinase JAK1 1
26701356 10.1021/acs.jmedchem.5b01857 JAK3/JAK1 1
26701356 10.1021/acs.jmedchem.5b01857 JAK1/JAK2/TYK2 1
26701356 10.1021/acs.jmedchem.5b01857 JAK1/TYK2 1
26701356 10.1021/acs.jmedchem.5b01857 JAK2/TYK2 1
26701356 10.1021/acs.jmedchem.5b01857 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine