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Compound Detail

CHEMBL1610433

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CCCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S

Basic Information

ChEMBL ID CHEMBL1610433
Phase Preclinical
Structure Type MOL
InChI Key UMAOLLLRFPHFBM-LGMDPLHJSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
3.84
ALogP
8
HBA
1
HBD
75.9
PSA (Ų)
0.35
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 C22H28N4O3S2
MW 460.63
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -2.20

Activity Summary

EC50 2 meas. best 4.8
IC50 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
IC50 7.05 7.05 90.0 1
Prothrombin
CHEMBL4471
IC50 6.83 6.83 148.0 1
Endoribonuclease toxin MazF
CHEMBL1795096
EC50 4.8 4.635 16000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine