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Compound Detail

CHEMBL5206449

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O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)nc2s1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206449
Phase Preclinical
Structure Type MOL
InChI Key WXLDRYNTEQUKFN-UGSOOPFHSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

543.4
MW (Da)
4.15
ALogP
9
HBA
3
HBD
126.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20Cl2N8O2S
MW 543.44
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -2.08

Activity Summary

IC50 7 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcr/Abl fusion protein
CHEMBL2096618
 IC50 9.22 7.97 0.6 2
BaF3
CHEMBL614524
 IC50 6.89 6.53 130.0 2
K562
CHEMBL385
 IC50 6.13 6.13 740.0 1
K-562R
CHEMBL4296447
 IC50 5.72 5.72 1910.0 1
K562/Adr
CHEMBL4296449
 IC50 5.61 5.61 2440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcr/Abl fusion protein IC50 = 0.6 nM 9.22 Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence ... 35561654
BaF3 IC50 = 130.0 nM 6.89 Antiproliferative activity against mouse BaF3 cells expressing wild type Bcr-Abl... 35561654
Bcr/Abl fusion protein IC50 = 189.79 nM 6.72 Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presen... 35561654
BaF3 IC50 = 672.0 nM 6.17 Antiproliferative activity against mouse BaF3 cells expressing Bcr-Abl T315I mut... 35561654
K562 IC50 = 740.0 nM 6.13 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 35561654
K-562R IC50 = 1910.0 nM 5.72 Antiproliferative activity against human K-562R cells expressing Bcr-Abl T315I m... 35561654
K562/Adr IC50 = 2440.0 nM 5.61 Antiproliferative activity against human Adriamycin-resistant K562/Adr cells ass... 35561654

Literature References

PubMed DOI Target Context # Activities
35561654 10.1016/j.ejmech.2022.114425 K562 15
35561654 10.1016/j.ejmech.2022.114425 BaF3 4
35561654 10.1016/j.ejmech.2022.114425 Bcr/Abl fusion protein 3
35561654 10.1016/j.ejmech.2022.114425 Platelet-derived growth factor receptor alpha 2
35561654 10.1016/j.ejmech.2022.114425 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
35561654 10.1016/j.ejmech.2022.114425 Tyrosine-protein kinase receptor UFO 2
35561654 10.1016/j.ejmech.2022.114425 BDNF/NT-3 growth factors receptor 2
35561654 10.1016/j.ejmech.2022.114425 Vascular endothelial growth factor receptor 2 2
35561654 10.1016/j.ejmech.2022.114425 Dual specificity protein kinase CLK1 2
35561654 10.1016/j.ejmech.2022.114425 Tyrosine-protein kinase ITK/TSK 2
35561654 10.1016/j.ejmech.2022.114425 Unchecked 1
35561654 10.1016/j.ejmech.2022.114425 K562/Adr 1
35561654 10.1016/j.ejmech.2022.114425 K-562R 1
35561654 10.1016/j.ejmech.2022.114425 HEK293 1
35561654 10.1016/j.ejmech.2022.114425 EA.hy 926 1
35561654 10.1016/j.ejmech.2022.114425 Signal transducer and activator of transcription 5A 1

Data from ChEMBL 36 via Core Engine