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Compound Detail

CHEMBL2010861

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C=C(CBr)C(=O)N(Cc1ccc(OC)cc1OC)[C@@H](CC(C)C)C(=O)NCC(=O)OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2010861
Phase Preclinical
Structure Type MOL
InChI Key XCXZLPSGEDZZND-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

513.4
MW (Da)
3.08
ALogP
6
HBA
1
HBD
94.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33BrN2O6
MW 513.43
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.05 5.05 8900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8900.0 nM 5.05 Inhibition of human recombinant Trx1/TrxR assessed as reduction in number of fre... 22128876

Literature References

PubMed DOI Target Context # Activities
22128876 10.1021/jm201359d NON-PROTEIN TARGET 1
22128876 10.1021/jm201359d EMT6 1
22128876 10.1021/jm201359d Unchecked 1

Data from ChEMBL 36 via Core Engine