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Compound Detail

CHEMBL230685

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Cc1cc(-c2ccccc2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230685
Phase Preclinical
Structure Type MOL
InChI Key ZUMICAGHFTUJTI-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
5.22
ALogP
6
HBA
1
HBD
63.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N5O
MW 425.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.34

Activity Summary

IC50 10 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 6.96 6.96 110.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.47 6.47 340.0 4
Ephrin type-B receptor 4
CHEMBL5147
 IC50 6.41 6.41 391.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Yes IC50 = 110.0 nM 6.96 Inhibition of YES 18311895
Tyrosine-protein kinase Yes IC50 = 111.0 nM 6.96 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Tyrosine-protein kinase Yes IC50 = 111.0 nM 6.96 Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins b... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 341.0 nM 6.47 Inhibition of Src 17113292
Proto-oncogene tyrosine-protein kinase Src IC50 = 340.0 nM 6.47 Inhibition of Src 18311895
Proto-oncogene tyrosine-protein kinase Src IC50 = 341.0 nM 6.47 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 341.0 nM 6.47 Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins... -
Ephrin type-B receptor 4 IC50 = 391.0 nM 6.41 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Ephrin type-B receptor 4 IC50 = 391.0 nM 6.41 Inhibition of active N-terminal His6-tagged human recombinant EphB4 (amino acids... -
Vascular endothelial growth factor receptor 2 IC50 = 530.0 nM 6.28 Inhibition of VEGFR2 18311895

Literature References

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