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Compound Detail

CHEMBL4517840

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Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)CN(C)C)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517840
Phase Preclinical
Structure Type MOL
InChI Key XSQUDFUJOZSYMR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.78
ALogP
5
HBA
3
HBD
103.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N6O2
MW 392.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 2200.0 nM 5.66 Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues... 32297743

Literature References

PubMed DOI Target Context # Activities
32297743 10.1021/acs.jmedchem.9b01392 Tyrosine-protein kinase JAK1 1
32297743 10.1021/acs.jmedchem.9b01392 Tyrosine-protein kinase JAK2 1
32297743 10.1021/acs.jmedchem.9b01392 Unchecked 1

Data from ChEMBL 36 via Core Engine