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Compound Detail

CHEMBL1729737

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Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1CC1CCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1729737
Phase Preclinical
Structure Type MOL
InChI Key ZDXDXCLVSFEHNA-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.03
ALogP
6
HBA
1
HBD
77.8
PSA (Ų)
0.64
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 C20H23NO5
MW 357.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.06

Activity Summary

IC50 3 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.6 6.6 250.0 1
Unchecked
CHEMBL612545
 IC50 6.57 6.495 267.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 250.0 nM 6.6 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked IC50 = 267.0 nM 6.57 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Unchecked IC50 = 380.0 nM 6.42 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2

Data from ChEMBL 36 via Core Engine