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Compound Detail

CHEMBL4741075

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Cc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/C(=O)c2ccccc2)CC3)nc1-c1cnn(C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4741075
Phase Preclinical
Structure Type MOL
InChI Key XYGKXJMVLXBHIE-VAWYXSNFSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
5.30
ALogP
7
HBA
1
HBD
93.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N6O2
MW 506.61
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.32

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.7 8.035 2.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.8 7.035 16.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.52 7.52 30.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.28 7.28 52.0 1
Tyrosine-protein kinase JAK2
CHEMBL1649049
 IC50 7.21 7.21 61.2 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.05 7.05 89.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 2.0 nM 8.7 Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPEVRREPRIL... 33256400
Receptor-type tyrosine-protein kinase FLT3 IC50 = 16.0 nM 7.8 Inhibition of recombinant human FLT3 D835Y mutant (564 to end residues) using EA... 33256400
Tyrosine-protein kinase JAK1 IC50 = 30.0 nM 7.52 Inhibition of human JAK1 (866 to end residues) using GEEPLYWSFPAKKK as substrate... 33256400
Tyrosine-protein kinase JAK2 IC50 = 42.7 nM 7.37 Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in ce... 33256400
Non-receptor tyrosine-protein kinase TYK2 IC50 = 52.0 nM 7.28 Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGGKK... 33256400
Tyrosine-protein kinase JAK2 IC50 = 61.2 nM 7.21 Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cel... 33256400
Tyrosine-protein kinase JAK3 IC50 = 89.0 nM 7.05 Inhibition of recombinant human JAK3 (781 to end residues) using GGEEEEYFELVKKKK... 33256400
Receptor-type tyrosine-protein kinase FLT3 IC50 = 535.0 nM 6.27 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