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Compound Detail

CHEMBL3601120

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C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601120
Phase Preclinical
Structure Type MOL
InChI Key ALSJOMXUZWBKMB-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
2.80
ALogP
8
HBA
4
HBD
117.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClN7O2
MW 413.87
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.77

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.96 7.96 11.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.5 7.5 32.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.47 5.708 34.0 5
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.85 6.85 140.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 6.84 6.84 143.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.18 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 11.0 nM 7.96 Inhibition of JAK1 (unknown origin) by Z'-Lyte assay 26258521
Tyrosine-protein kinase JAK2 IC50 = 32.0 nM 7.5 Inhibition of JAK2 (unknown origin) by Z'-Lyte assay 26258521
NON-PROTEIN TARGET IC50 = 34.0 nM 7.47 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
Non-receptor tyrosine-protein kinase TYK2 IC50 = 140.0 nM 6.85 Inhibition of TYK2 (unknown origin) by Z'-Lyte assay 26258521
Dual specificity protein kinase TTK IC50 = 143.0 nM 6.84 Inhibition of TTK (unknown origin) by LanthaScreen assay 26258521
NON-PROTEIN TARGET IC50 = 3510.0 nM 5.46 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 3758.0 nM 5.42 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 7177.0 nM 5.14 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 26258521
NON-PROTEIN TARGET IC50 = 8822.0 nM 5.05 Antiproliferative activity against mouse BA/F3 cells expressing TEL-ABL after 72... 26258521

Literature References

PubMed DOI Target Context # Activities
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK3 9
26258521 10.1021/acs.jmedchem.5b00710 NON-PROTEIN TARGET 5
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK2 3
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK1 2
26258521 10.1021/acs.jmedchem.5b00710 Non-receptor tyrosine-protein kinase TYK2 2
26258521 10.1021/acs.jmedchem.5b00710 Dual specificity protein kinase TTK 1
26258521 10.1021/acs.jmedchem.5b00710 Liver 1

Data from ChEMBL 36 via Core Engine