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Compound Detail

CHEMBL1718137

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CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1SCc1c(C)noc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1718137
Phase Preclinical
Structure Type MOL
InChI Key MHEGABTUKQXPHG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
4.64
ALogP
6
HBA
2
HBD
104.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O4S
MW 480.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -2.16

Activity Summary

IC50 1 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1
CHEMBL3885630
 IC50 5.65 5.65 2218.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 IC50 = 2218.0 nM 5.65 PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f... -

Data from ChEMBL 36 via Core Engine