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Compound Detail

CHEMBL4759953

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Cc1ccc(C(=O)/C=C/C(=O)N2CCc3cc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)ccc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4759953
Phase Preclinical
Structure Type MOL
InChI Key GHWJXBANKVFCJG-VAWYXSNFSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
5.61
ALogP
7
HBA
1
HBD
93.0
PSA (Ų)
0.25
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 C31H32N6O2
MW 520.64
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.39

Activity Summary

IC50 11 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.52 8.175 3.0 2
Tyrosine-protein kinase JAK2
CHEMBL1649049
 IC50 7.89 7.89 12.8 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.52 6.82 30.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.3 7.3 50.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.22 7.22 60.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.0 7.0 100.0 1
Vero
CHEMBL391
 IC50 5.98 5.98 1050.0 1
Unchecked
CHEMBL612545
 IC50 5.84 5.84 1430.0 1
L02
CHEMBL4296457
 IC50 5.58 5.58 2660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 3.0 nM 8.52 Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPEVRREPRIL... 33256400
Tyrosine-protein kinase JAK2 IC50 = 12.8 nM 7.89 Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cel... 33256400
Tyrosine-protein kinase JAK2 IC50 = 14.7 nM 7.83 Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in ce... 33256400
Receptor-type tyrosine-protein kinase FLT3 IC50 = 30.0 nM 7.52 Inhibition of recombinant human FLT3 D835Y mutant (564 to end residues) using EA... 33256400
Tyrosine-protein kinase JAK3 IC50 = 50.0 nM 7.3 Inhibition of recombinant human JAK3 (781 to end residues) using GGEEEEYFELVKKKK... 33256400
Tyrosine-protein kinase JAK1 IC50 = 60.0 nM 7.22 Inhibition of human JAK1 (866 to end residues) using GEEPLYWSFPAKKK as substrate... 33256400
Non-receptor tyrosine-protein kinase TYK2 IC50 = 100.0 nM 7.0 Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGGKK... 33256400
Receptor-type tyrosine-protein kinase FLT3 IC50 = 758.0 nM 6.12 Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cel... 33256400
Vero IC50 = 1050.0 nM 5.98 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 33256400
Unchecked IC50 = 1430.0 nM 5.84 Cytotoxicity against rat H9c2(2-1) cells assessed as reduction in cell viability... 33256400
L02 IC50 = 2660.0 nM 5.58 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 33256400

Literature References

PubMed DOI Target Context # Activities
33256400 10.1021/acs.jmedchem.0c01488 Unchecked 6
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
33256400 10.1021/acs.jmedchem.0c01488 Vero 1
33256400 10.1021/acs.jmedchem.0c01488 L02 1

Data from ChEMBL 36 via Core Engine