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Compound Detail

CHEMBL400303

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Cc1cc(-c2c(Cl)ccc(O)c2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400303
Phase Preclinical
Structure Type MOL
InChI Key ZWEHYQSGMOUIRZ-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

573.5
MW (Da)
5.13
ALogP
8
HBA
3
HBD
120.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26Cl2N6O3S
MW 573.51
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.41

Activity Summary

IC50 4 meas. best 8.82
Ki 4 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.82 8.82 1.5 2
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.1 8.1 8.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 Ki 7.57 7.435 27.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 1.5 nM 8.82 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 1.5 nM 8.82 Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins... -
Platelet-derived growth factor receptor beta IC50 = 8.0 nM 8.1 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Platelet-derived growth factor receptor beta IC50 = 8.0 nM 8.1 Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 6... -
Tyrosine-protein kinase ABL1 Ki = 27.0 nM 7.57 Inhibition of Abl 17827012
Tyrosine-protein kinase ABL1 Ki = 27.0 nM 7.57 Binding affinity to Abl (unknown origin) assessed as inhibition constant 28851503
Tyrosine-protein kinase ABL1 Ki = 50.0 nM 7.3 Inhibition of Abl-T315I mutant 17827012
Tyrosine-protein kinase ABL1 Ki = 50.0 nM 7.3 Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition con... 28851503

Literature References

PubMed DOI Target Context # Activities
17827012 10.1016/j.bmcl.2007.08.043 Tyrosine-protein kinase ABL1 2
28851503 10.1016/j.ejmech.2017.08.009 Tyrosine-protein kinase ABL1 2

Data from ChEMBL 36 via Core Engine