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Compound Detail

CHEMBL248495

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CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)NCCO[N+](=O)[O-])O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL248495
Phase Preclinical
Structure Type MOL
InChI Key VUCDJAAXFFBRBX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
1.95
ALogP
7
HBA
1
HBD
117.0
PSA (Ų)
0.26
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 C18H24N2O7
MW 380.40
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.38

Activity Summary

Kd 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-tocopherol transfer protein
CHEMBL3308919
 Kd 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-tocopherol transfer protein Kd = 60000.0 nM 4.22 Displacement of NBD-Toc from human recombinant alphaTTP 19897374

Literature References

PubMed DOI Target Context # Activities
20889239 10.1016/j.ejmech.2010.09.034 Triosephosphate isomerase, glycosomal 2
17627828 10.1016/j.bmc.2007.06.019 Aorta 1
17627828 10.1016/j.bmc.2007.06.019 Unchecked 1
17627828 10.1016/j.bmc.2007.06.019 THP-1 1
17627828 10.1016/j.bmc.2007.06.019 J774 1
19897374 10.1016/j.bmc.2009.10.046 Alpha-tocopherol transfer protein 1
20889239 10.1016/j.ejmech.2010.09.034 Trypanosoma cruzi 1
20889239 10.1016/j.ejmech.2010.09.034 Unchecked 1

Data from ChEMBL 36 via Core Engine