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Compound Detail

CHEMBL1303555

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COc1ccc2nc(NC(=O)CCc3nc(C4=CCN(C)CC4)no3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1303555
Phase Preclinical
Structure Type MOL
InChI Key OVSRLXBMVMWIKH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
2.98
ALogP
8
HBA
1
HBD
93.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O3S
MW 399.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.12

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1
CHEMBL3885630
 IC50 5.85 5.85 1405.0 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 = 1405.0 nM 5.85 PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f... -

Data from ChEMBL 36 via Core Engine