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Compound Detail

CHEMBL249821

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Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL249821
Phase Preclinical
Structure Type MOL
InChI Key ZBRROTSBDAODQD-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

539.1
MW (Da)
4.48
ALogP
8
HBA
3
HBD
120.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27ClN6O3S
MW 539.06
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.37

Activity Summary

IC50 11 meas. best 8.89
Ki 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 8.89 8.89 1.3 3
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.77 8.77 1.7 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 Ki 8.52 8.495 3.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.44 8.44 3.6 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.33 8.33 4.7 1
Ephrin type-B receptor 4
CHEMBL5147
 IC50 7.51 7.51 30.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Yes IC50 = 1.3 nM 8.89 Inhibition of YES 18311895
Tyrosine-protein kinase Yes IC50 = 1.28 nM 8.89 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Tyrosine-protein kinase Yes IC50 = 1.28 nM 8.89 Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins b... -
Platelet-derived growth factor receptor beta IC50 = 1.7 nM 8.77 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Platelet-derived growth factor receptor beta IC50 = 1.7 nM 8.77 Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 6... -
Tyrosine-protein kinase ABL1 Ki = 3.0 nM 8.52 Inhibition of Abl 17827012
Tyrosine-protein kinase ABL1 Ki = 3.4 nM 8.47 Inhibition of Abl-T315I mutant 17827012
Proto-oncogene tyrosine-protein kinase Src IC50 = 3.6 nM 8.44 Inhibition of Src 18311895
Proto-oncogene tyrosine-protein kinase Src IC50 = 3.6 nM 8.44 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 3.6 nM 8.44 Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins... -
Vascular endothelial growth factor receptor 2 IC50 = 4.7 nM 8.33 Inhibition of VEGFR2 18311895
Ephrin type-B receptor 4 IC50 = 30.8 nM 7.51 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Ephrin type-B receptor 4 IC50 = 30.8 nM 7.51 Inhibition of active N-terminal His6-tagged human recombinant EphB4 (amino acids... -

Literature References

PubMed DOI Target Context # Activities
17827012 10.1016/j.bmcl.2007.08.043 Unchecked 6
17827012 10.1016/j.bmcl.2007.08.043 Tyrosine-protein kinase ABL1 2
17827012 10.1016/j.bmcl.2007.08.043 BaF3 2
18311895 10.1021/jm7011276 Proto-oncogene tyrosine-protein kinase Src 1
18311895 10.1021/jm7011276 Vascular endothelial growth factor receptor 2 1
18311895 10.1021/jm7011276 Tyrosine-protein kinase Yes 1

Data from ChEMBL 36 via Core Engine