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Compound Detail

CHEMBL231218

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Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL231218
Phase Preclinical
Structure Type MOL
InChI Key DYHVAHJSHIYCLL-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

516.7
MW (Da)
4.73
ALogP
7
HBA
2
HBD
100.1
PSA (Ų)
0.35
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 C28H32N6O2S
MW 516.67
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.39

Activity Summary

IC50 9 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 8.51 8.51 3.1 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.05 8.0433 9.0 3
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.03 8.03 9.3 2
Ephrin type-B receptor 4
CHEMBL5147
 IC50 7.13 7.13 73.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Yes IC50 = 3.1 nM 8.51 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Tyrosine-protein kinase Yes IC50 = 3.1 nM 8.51 Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins b... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 9.0 nM 8.05 Inhibition of Src 17113292
Proto-oncogene tyrosine-protein kinase Src IC50 = 9.1 nM 8.04 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 9.1 nM 8.04 Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins... -
Platelet-derived growth factor receptor beta IC50 = 9.3 nM 8.03 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Platelet-derived growth factor receptor beta IC50 = 9.3 nM 8.03 Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 6... -
Ephrin type-B receptor 4 IC50 = 73.7 nM 7.13 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Ephrin type-B receptor 4 IC50 = 73.7 nM 7.13 Inhibition of active N-terminal His6-tagged human recombinant EphB4 (amino acids... -

Literature References

PubMed DOI Target Context # Activities
17113292 10.1016/j.bmcl.2006.11.006 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine