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Compound Detail

CHEMBL2010863

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

Basic Information

ChEMBL ID CHEMBL2010863
Phase Preclinical
Structure Type MOL
InChI Key GXHXWYAXHCIGLV-NSHDSACASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

363.2
MW (Da)
1.15
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.37
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 C14H23BrN2O4
MW 363.25
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness -0.19

Activity Summary

IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2400.0 nM 5.62 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