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Compound Detail

CHEMBL4754856

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COC(=O)/C=C/CN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754856
Phase Preclinical
Structure Type MOL
InChI Key VBNPFKOUEKQSDK-AATRIKPKSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
4.06
ALogP
8
HBA
1
HBD
85.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6O2
MW 446.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.24

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.7 8.28 2.0 2
Tyrosine-protein kinase JAK2
CHEMBL1649049
 IC50 7.99 7.99 10.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.64 6.97 23.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.58 7.58 26.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.11 7.11 77.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.06 7.06 88.0 1
L02
CHEMBL4296457
 IC50 5.82 5.82 1530.0 1
Vero
CHEMBL391
 IC50 5.63 5.63 2330.0 1
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2890.0 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
Tyrosine-protein kinase JAK2 IC50 = 10.3 nM 7.99 Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cel... 33256400
Tyrosine-protein kinase JAK2 IC50 = 13.7 nM 7.86 Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in ce... 33256400
Receptor-type tyrosine-protein kinase FLT3 IC50 = 23.0 nM 7.64 Inhibition of recombinant human FLT3 D835Y mutant (564 to end residues) using EA... 33256400
Tyrosine-protein kinase JAK1 IC50 = 26.0 nM 7.58 Inhibition of human JAK1 (866 to end residues) using GEEPLYWSFPAKKK as substrate... 33256400
Tyrosine-protein kinase JAK3 IC50 = 77.0 nM 7.11 Inhibition of recombinant human JAK3 (781 to end residues) using GGEEEEYFELVKKKK... 33256400
Non-receptor tyrosine-protein kinase TYK2 IC50 = 88.0 nM 7.06 Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGGKK... 33256400
Receptor-type tyrosine-protein kinase FLT3 IC50 = 497.0 nM 6.3 Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cel... 33256400
L02 IC50 = 1530.0 nM 5.82 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 33256400
Vero IC50 = 2330.0 nM 5.63 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 33256400
Unchecked IC50 = 2890.0 nM 5.54 Cytotoxicity against rat H9c2(2-1) cells assessed as reduction in cell viability... 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