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Compound Detail

CHEMBL4798378

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Cc1cnc(Nc2ccc3c(c2)CCN(CC#N)C3)nc1-c1cnn(C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798378
Phase Preclinical
Structure Type MOL
InChI Key YBNNEVCRUSEFPL-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
3.85
ALogP
7
HBA
1
HBD
82.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N7
MW 387.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.86

Activity Summary

IC50 8 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.15 7.64 7.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.37 7.37 43.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.27 7.27 54.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.25 7.25 56.0 1
Tyrosine-protein kinase JAK2
CHEMBL1649049
 IC50 7.24 7.24 57.8 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.97 6.58 108.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 7.0 nM 8.15 Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPEVRREPRIL... 33256400
Tyrosine-protein kinase JAK1 IC50 = 43.0 nM 7.37 Inhibition of human JAK1 (866 to end residues) using GEEPLYWSFPAKKK as substrate... 33256400
Tyrosine-protein kinase JAK3 IC50 = 54.0 nM 7.27 Inhibition of recombinant human JAK3 (781 to end residues) using GGEEEEYFELVKKKK... 33256400
Non-receptor tyrosine-protein kinase TYK2 IC50 = 56.0 nM 7.25 Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGGKK... 33256400
Tyrosine-protein kinase JAK2 IC50 = 57.8 nM 7.24 Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cel... 33256400
Tyrosine-protein kinase JAK2 IC50 = 73.2 nM 7.13 Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in ce... 33256400
Receptor-type tyrosine-protein kinase FLT3 IC50 = 108.0 nM 6.97 Inhibition of recombinant human FLT3 D835Y mutant (564 to end residues) using EA... 33256400
Receptor-type tyrosine-protein kinase FLT3 IC50 = 647.0 nM 6.19 Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cel... 33256400

Literature References

PubMed DOI Target Context # Activities
33256400 10.1021/acs.jmedchem.0c01488 Unchecked 5
33256400 10.1021/acs.jmedchem.0c01488 Tyrosine-protein kinase JAK2 3
33256400 10.1021/acs.jmedchem.0c01488 Receptor-type tyrosine-protein kinase FLT3 3
33256400 10.1021/acs.jmedchem.0c01488 Tyrosine-protein kinase JAK1 1
33256400 10.1021/acs.jmedchem.0c01488 Tyrosine-protein kinase JAK3 1
33256400 10.1021/acs.jmedchem.0c01488 Non-receptor tyrosine-protein kinase TYK2 1

Data from ChEMBL 36 via Core Engine