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Compound Detail

CHEMBL250214

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Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL250214
Phase Preclinical
Structure Type MOL
InChI Key DNLQIFRJOZJGCU-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

474.9
MW (Da)
4.15
ALogP
7
HBA
3
HBD
103.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23ClN6O2
MW 474.95
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.08

Activity Summary

IC50 7 meas. best 8.92
Ki 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.92 8.92 1.2 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 Ki 8.77 8.295 1.7 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.44 8.44 3.6 3
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 8.28 8.28 5.2 1
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
Platelet-derived growth factor receptor beta IC50 = 1.2 nM 8.92 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Platelet-derived growth factor receptor beta IC50 = 1.2 nM 8.92 Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 6... -
Tyrosine-protein kinase ABL1 Ki = 1.7 nM 8.77 Inhibition of Abl 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... -
Tyrosine-protein kinase Yes IC50 = 5.2 nM 8.28 Inhibition of YES 18311895
Tyrosine-protein kinase ABL1 Ki = 15.0 nM 7.82 Inhibition of Abl-T315I mutant 17827012
Vascular endothelial growth factor receptor 2 IC50 = 530.0 nM 6.28 Inhibition of VEGFR2 18311895

Literature References

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