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Compound Detail

CHEMBL4760562

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O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cncc2c[nH]nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4760562
Phase Preclinical
Structure Type MOL
InChI Key JIRRPWVFUBYRKX-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

404.8
MW (Da)
3.86
ALogP
5
HBA
3
HBD
108.6
PSA (Ų)
0.47
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 -1.71

Activity Summary

Ki 4 meas. best 9.32
IC50 3 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 9.32 9.315 0.5 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 9.25 8.69 0.6 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.72 8.72 1.9 1
Janus Kinase (JAK)
CHEMBL2363062
 IC50 7.75 7.75 18.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.1 7.1 79.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 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 = 0.48 nM 9.32 JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase ... -
Tyrosine-protein kinase JAK2 Ki = 0.49 nM 9.31 Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ... 30981576
Tyrosine-protein kinase JAK1 Ki = 0.56 nM 9.25 Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ... 30981576
Tyrosine-protein kinase JAK1 IC50 = 1.9 nM 8.72 Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed... 30981576
Tyrosine-protein kinase JAK1 Ki = 7.35 nM 8.13 JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase ... -
Janus Kinase (JAK) IC50 = 18.0 nM 7.75 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 = 79.0 nM 7.1 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 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 Janus Kinase (JAK) 1
30981576 10.1016/j.bmcl.2019.04.008 Tyrosine-protein kinase JAK2 1
30981576 10.1016/j.bmcl.2019.04.008 Unchecked 1
30981576 10.1016/j.bmcl.2019.04.008 No relevant target 1

Data from ChEMBL 36 via Core Engine