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Compound Detail

CHEMBL4745474

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O=C(Nc1c[nH]nc1-c1cc2ccccc2cc1OC(F)F)c1cnn2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4745474
Phase Preclinical
Structure Type MOL
InChI Key VWYUDOILCXXTFT-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
4.13
ALogP
6
HBA
2
HBD
97.2
PSA (Ų)
0.45
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 C21H14F2N6O2
MW 420.38
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -2.05

Activity Summary

Ki 4 meas. best 9.85
IC50 3 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 9.85 9.85 0.1 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 9.51 9.51 0.3 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.66 8.66 2.2 1
Janus Kinase (JAK)
CHEMBL2363062
 IC50 8.19 8.19 6.4 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 17.0 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 = 0.14 nM 9.85 Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ... 30981576
Tyrosine-protein kinase JAK2 Ki = 0.14 nM 9.85 Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase doma... -
Tyrosine-protein kinase JAK1 Ki = 0.31 nM 9.51 Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ... 30981576
Tyrosine-protein kinase JAK1 Ki = 0.31 nM 9.51 Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase doma... -
Tyrosine-protein kinase JAK1 IC50 = 2.2 nM 8.66 Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed... 30981576
Janus Kinase (JAK) IC50 = 6.4 nM 8.19 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 = 180.0 nM 6.75 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 Tyrosine-protein kinase JAK2 2
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

Data from ChEMBL 36 via Core Engine