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Compound Detail

CHEMBL3667519

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COc1ccc(Cl)cc1-c1nc(C)sc1NC(=O)c1cnn2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3667519
Phase Preclinical
Structure Type MOL
InChI Key XJIGRSGPENMQAL-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
4.08
ALogP
7
HBA
1
HBD
81.4
PSA (Ų)
0.56
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 C18H14ClN5O2S
MW 399.86
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.23

Activity Summary

Ki 6 meas. best 9.4
IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 9.4 9.375 0.4 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 9.15 9.075 0.7 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 8.68 8.68 2.1 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 7.89 7.89 13.0 1
Janus Kinase (JAK)
CHEMBL2363062
 IC50 7.24 7.24 58.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Ki = 0.4 nM 9.4 Inhibition Assay: The activity of the isolated JAK1, JAK2 or TYK2 kinase domain ... -
Tyrosine-protein kinase JAK2 Ki = 0.45 nM 9.35 Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ... 30981576
Tyrosine-protein kinase JAK1 Ki = 0.7 nM 9.15 Inhibition Assay: The activity of the isolated JAK1, JAK2 or TYK2 kinase domain ... -
Tyrosine-protein kinase JAK1 Ki = 0.99 nM 9.0 Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ... 30981576
Non-receptor tyrosine-protein kinase TYK2 Ki = 2.1 nM 8.68 Inhibition Assay: The activity of the isolated JAK1, JAK2 or TYK2 kinase domain ... -
Tyrosine-protein kinase JAK3 Ki = 13.0 nM 7.89 Inhibition Assay: The activity of the isolated JAK3 kinase domain was measured b... -
Janus Kinase (JAK) IC50 = 58.0 nM 7.24 Inhibition of JAK in human BEAS-2B cells assessed as reduction in IL13-induced S... 30981576

Literature References

PubMed DOI Target Context # Activities
30981576 10.1016/j.bmcl.2019.04.008 Tyrosine-protein kinase JAK1 1
30981576 10.1016/j.bmcl.2019.04.008 Janus Kinase (JAK) 1
30981576 10.1016/j.bmcl.2019.04.008 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine