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Compound Detail

CHEMBL3648058

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Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NCCN4CCCC4)o3)nnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3648058
Phase Preclinical
Structure Type MOL
InChI Key NDUAHACMVSARNG-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
4.78
ALogP
7
HBA
2
HBD
96.2
PSA (Ų)
0.40
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 C27H30N6O2
MW 470.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.22

Activity Summary

IC50 8 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.76 7.76 17.5 2
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 7.74 7.74 18.3 2
Ephrin type-B receptor 4
CHEMBL5147
 IC50 7.16 7.16 68.7 2
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.93 6.93 117.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 17.5 nM 7.76 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 17.5 nM 7.76 Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins... -
Tyrosine-protein kinase Yes IC50 = 18.3 nM 7.74 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Tyrosine-protein kinase Yes IC50 = 18.3 nM 7.74 Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins b... -
Ephrin type-B receptor 4 IC50 = 68.7 nM 7.16 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Ephrin type-B receptor 4 IC50 = 68.7 nM 7.16 Inhibition of active N-terminal His6-tagged human recombinant EphB4 (amino acids... -
Platelet-derived growth factor receptor beta IC50 = 117.0 nM 6.93 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -
Platelet-derived growth factor receptor beta IC50 = 117.0 nM 6.93 Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 6... -

Data from ChEMBL 36 via Core Engine