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Compound Detail

CHEMBL3651297

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CCN(CC)COc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3651297
Phase Preclinical
Structure Type MOL
InChI Key OATMOMPSJGICMV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
6.04
ALogP
6
HBA
1
HBD
63.2
PSA (Ų)
0.34
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 C27H31N5O
MW 441.58
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Yes
CHEMBL2073
 IC50 8.59 8.59 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Yes IC50 = 2.6 nM 8.59 Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... -

Data from ChEMBL 36 via Core Engine