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Compound Detail

CHEMBL3763252

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CC(C)C(C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763252
Phase Preclinical
Structure Type MOL
InChI Key NAGJVNORNVHZDU-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
2.42
ALogP
7
HBA
2
HBD
102.1
PSA (Ų)
0.72
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 C20H26N6O2
MW 382.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.15

Activity Summary

IC50 5 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.82 8.045 1.5 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.28 8.28 5.3 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.89 7.89 13.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 IC50 = 1.5 nM 8.82 Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Uli... 26701356
Tyrosine-protein kinase JAK3 IC50 = 5.3 nM 8.28 Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed... 26701356
Tyrosine-protein kinase JAK2 IC50 = 13.0 nM 7.89 Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed... 26701356
Tyrosine-protein kinase JAK1 IC50 = 15.0 nM 7.82 Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed... 26701356
Non-receptor tyrosine-protein kinase TYK2 IC50 = 54.0 nM 7.27 Inhibition of TYK2 in human Jurkat cells assessed as reduction in IL-23-induced ... 26701356

Literature References

PubMed DOI Target Context # Activities
26701356 10.1021/acs.jmedchem.5b01857 Unchecked 3
26701356 10.1021/acs.jmedchem.5b01857 Non-receptor tyrosine-protein kinase TYK2 2
26701356 10.1021/acs.jmedchem.5b01857 Tyrosine-protein kinase JAK2 1
26701356 10.1021/acs.jmedchem.5b01857 Tyrosine-protein kinase JAK1 1
26701356 10.1021/acs.jmedchem.5b01857 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine