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Compound Detail

CHEMBL3648061

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Cc1cccc(C)c1-c1cc(C)c2nc(Nc3nc(C(=O)NCCN4CCCC4)cs3)nnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3648061
Phase Preclinical
Structure Type MOL
InChI Key BOQLSYBMPFBUNE-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
4.64
ALogP
8
HBA
2
HBD
95.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N7OS
MW 487.63
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.57

Activity Summary

IC50 8 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 8.14 8.14 7.3 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.84 7.84 14.6 2
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.22 7.22 60.0 2
Ephrin type-B receptor 4
CHEMBL5147
 IC50 7.18 7.18 66.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Yes IC50 = 7.3 nM 8.14 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Tyrosine-protein kinase Yes IC50 = 7.3 nM 8.14 Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins b... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 14.6 nM 7.84 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 14.6 nM 7.84 Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins... -
Platelet-derived growth factor receptor beta IC50 = 60.0 nM 7.22 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Platelet-derived growth factor receptor beta IC50 = 60.0 nM 7.22 Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 6... -
Ephrin type-B receptor 4 IC50 = 66.1 nM 7.18 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Ephrin type-B receptor 4 IC50 = 66.1 nM 7.18 Inhibition of active N-terminal His6-tagged human recombinant EphB4 (amino acids... -

Data from ChEMBL 36 via Core Engine