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Compound Detail

CHEMBL3601242

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

Basic Information

ChEMBL ID CHEMBL3601242
Phase Preclinical
Structure Type MOL
InChI Key UITZSWYAMHHKPO-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

383.8
MW (Da)
3.34
ALogP
7
HBA
3
HBD
96.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN7O
MW 383.84
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.89

Activity Summary

IC50 9 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.22 9.22 0.6 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.0 6.066 10.0 5
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.31 7.31 49.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.97 6.97 107.0 1
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.085 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 0.6 nM 9.22 Inhibition of JAK3 (unknown origin) by Z'-Lyte assay 26258521
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
Tyrosine-protein kinase JAK1 IC50 = 49.0 nM 7.31 Inhibition of JAK1 (unknown origin) by Z'-Lyte assay 26258521
Tyrosine-protein kinase JAK2 IC50 = 107.0 nM 6.97 Inhibition of JAK2 (unknown origin) by Z'-Lyte assay 26258521
Dual specificity protein kinase TTK IC50 = 180.0 nM 6.75 Inhibition of TTK (unknown origin) by LanthaScreen assay 26258521
NON-PROTEIN TARGET IC50 = 1429.0 nM 5.84 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 2043.0 nM 5.69 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 3878.0 nM 5.41 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 26258521
NON-PROTEIN TARGET IC50 = 4055.0 nM 5.39 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 NON-PROTEIN TARGET 5
26258521 10.1021/acs.jmedchem.5b00710 Unchecked 1
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK3 1
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK2 1
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK1 1
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