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Compound Detail

CHEMBL2178252

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Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2178252
Phase Preclinical
Structure Type MOL
InChI Key QOQWGXFCUOWNQI-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
5
PK Parameters
15
Publications
0
Known Names

Molecular Properties

352.8
MW (Da)
3.04
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.61
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 C17H13ClN6O
MW 352.79
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -2.59

Activity Summary

Ki 3 meas. best 8.49
IC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 8.49 8.34 3.2 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 7.34 7.34 46.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.05 7.05 89.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.5 mL.min-1.kg-1 Rattus norvegicus
CL 36.0 mL.min-1.kg-1 Rattus norvegicus
CL 18.0 mL.min-1.kg-1 Homo sapiens
F 124.0 % Rattus norvegicus
T1/2 0.23 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Ki = 3.2 nM 8.49 Inhibition of purified JAK2 incubated for 30 mins 23061660
Tyrosine-protein kinase JAK2 Ki = 6.4 nM 8.19 Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect ... 30981576
Tyrosine-protein kinase JAK1 Ki = 46.0 nM 7.34 Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect ... 30981576
Tyrosine-protein kinase JAK2 IC50 = 89.8 nM 7.05 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 MDCK 2
23061660 10.1021/jm3012239 Plasma 2
23061660 10.1021/jm3012239 No relevant target 2
23061660 10.1021/jm3012239 Liver microsomes 2
23061660 10.1021/jm3012239 Tyrosine-protein kinase JAK2 2
23061660 10.1021/jm3012239 Cytochrome P450 2D6 1
23061660 10.1021/jm3012239 Cytochrome P450 2C19 1
23061660 10.1021/jm3012239 Cytochrome P450 1A2 1
23061660 10.1021/jm3012239 Cytochrome P450 3A4 1
23061660 10.1021/jm3012239 Cytochrome P450 2C9 1
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