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Compound Detail

CHEMBL4744172

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O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744172
Phase Preclinical
Structure Type MOL
InChI Key KHCFKCPXXJQHMH-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

404.8
MW (Da)
3.63
ALogP
6
HBA
2
HBD
97.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11ClF2N6O2
MW 404.76
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.57

Activity Summary

IC50 3 meas. best 8.92
Ki 2 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 10.15 10.15 0.1 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 9.68 9.68 0.2 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.92 8.92 1.2 1
Janus Kinase (JAK)
CHEMBL2363062
 IC50 8.28 8.28 5.2 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.75 7.75 18.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Ki = 0.071 nM 10.15 Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ... 30981576
Tyrosine-protein kinase JAK1 Ki = 0.21 nM 9.68 Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ... 30981576
Tyrosine-protein kinase JAK1 IC50 = 1.2 nM 8.92 Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed... 30981576
Janus Kinase (JAK) IC50 = 5.2 nM 8.28 Inhibition of JAK in human BEAS-2B cells assessed as reduction in IL13-induced S... 30981576
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 18.0 nM 7.75 Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) expresse... 30981576

Literature References

PubMed DOI Target Context # Activities
30981576 10.1016/j.bmcl.2019.04.008 ADMET 3
30981576 10.1016/j.bmcl.2019.04.008 Tyrosine-protein kinase JAK1 3
30981576 10.1016/j.bmcl.2019.04.008 Leucine-rich repeat serine/threonine-protein kinase 2 2
30981576 10.1016/j.bmcl.2019.04.008 Protein kinase C beta type 2
30981576 10.1016/j.bmcl.2019.04.008 cGMP-dependent protein kinase 1 1
30981576 10.1016/j.bmcl.2019.04.008 Death-associated protein kinase 1 1
30981576 10.1016/j.bmcl.2019.04.008 Aurora kinase A 1
30981576 10.1016/j.bmcl.2019.04.008 Tyrosine-protein kinase Yes 1
30981576 10.1016/j.bmcl.2019.04.008 Tyrosine-protein kinase ABL1 1
30981576 10.1016/j.bmcl.2019.04.008 Proto-oncogene tyrosine-protein kinase Src 1
30981576 10.1016/j.bmcl.2019.04.008 CDK8/Cyclin C 1
30981576 10.1016/j.bmcl.2019.04.008 Cyclin-dependent kinase 1/cyclin B1 1
30981576 10.1016/j.bmcl.2019.04.008 High affinity nerve growth factor receptor 1
30981576 10.1016/j.bmcl.2019.04.008 Proto-oncogene tyrosine-protein kinase ROS 1
30981576 10.1016/j.bmcl.2019.04.008 Tyrosine-protein kinase Fyn 1
30981576 10.1016/j.bmcl.2019.04.008 Non-receptor tyrosine-protein kinase TYK2 1
30981576 10.1016/j.bmcl.2019.04.008 Tyrosine-protein kinase JAK3 1
30981576 10.1016/j.bmcl.2019.04.008 No relevant target 1
30981576 10.1016/j.bmcl.2019.04.008 Unchecked 1
30981576 10.1016/j.bmcl.2019.04.008 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine