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Compound Detail

CHEMBL1455014

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CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nc(C)cc(O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1455014
Phase Preclinical
Structure Type MOL
InChI Key VYXKATGJKODPQR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.52
ALogP
9
HBA
3
HBD
138.3
PSA (Ų)
0.18
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22N4O5S
MW 394.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1
CHEMBL3885630
 IC50 6.72 6.72 191.9 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 = 191.92 nM 6.72 PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f... -

Data from ChEMBL 36 via Core Engine