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Compound Detail

CHEMBL2178807

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Cc1cc(NC(=O)c2cnn3ccc(N)nc23)n(-c2cccc(Cl)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2178807
Phase Preclinical
Structure Type MOL
InChI Key VCZAFUUQQIEMKI-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
8
PK Parameters
19
Publications
0
Known Names

Molecular Properties

367.8
MW (Da)
2.71
ALogP
7
HBA
2
HBD
103.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClN7O
MW 367.80
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.64

Activity Summary

IC50 1 meas. best 6.88
Ki 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 8.6 8.6 2.5 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.88 6.88 131.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 60.0 mL.min-1.kg-1 Mus musculus
CL 3.0 mL.min-1.kg-1 Mus musculus
CL 6.8 mL.min-1.kg-1 Rattus norvegicus
CL 39.0 mL.min-1.kg-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Homo sapiens
F 8.6 % Mus musculus
F 1.0 % Rattus norvegicus
T1/2 0.38 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Ki = 2.5 nM 8.6 Inhibition of purified JAK2 incubated for 30 mins 23061660
Tyrosine-protein kinase JAK2 IC50 = 131.0 nM 6.88 Inhibition of JAK2 V617F mutant in human SET2 cells assessed as reduction in STA... 23061660

Literature References

PubMed DOI Target Context # Activities
23061660 10.1021/jm3012239 Rattus norvegicus 4
23061660 10.1021/jm3012239 Unchecked 3
23061660 10.1021/jm3012239 Mus musculus 3
23061660 10.1021/jm3012239 Plasma 3
23061660 10.1021/jm3012239 Tyrosine-protein kinase JAK2 2
23061660 10.1021/jm3012239 MDCK 2
23061660 10.1021/jm3012239 Liver microsomes 2
23061660 10.1021/jm3012239 BDNF/NT-3 growth factors receptor 1
23061660 10.1021/jm3012239 Cytochrome P450 2C9 1
23061660 10.1021/jm3012239 Cytochrome P450 3A4 1
23061660 10.1021/jm3012239 Cytochrome P450 1A2 1
23061660 10.1021/jm3012239 Death-associated protein kinase 1 1
23061660 10.1021/jm3012239 Proto-oncogene tyrosine-protein kinase ROS 1
23061660 10.1021/jm3012239 High affinity nerve growth factor receptor 1
23061660 10.1021/jm3012239 Cytochrome P450 2D6 1
23061660 10.1021/jm3012239 NT-3 growth factor receptor 1
23061660 10.1021/jm3012239 No relevant target 1
23061660 10.1021/jm3012239 Liver 1
23061660 10.1021/jm3012239 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine