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Compound Detail

CHEMBL1501047

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CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1501047
Phase Preclinical
Structure Type MOL
InChI Key HZSKZNFEBAKQEG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
1.65
ALogP
7
HBA
3
HBD
112.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H22N2O5S
MW 330.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1
CHEMBL3885630
 IC50 6.16 6.16 695.0 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 = 695.03 nM 6.16 PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f... -

Data from ChEMBL 36 via Core Engine