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Compound Detail

CHEMBL1829030

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C=CCc1cc(C=O)c(OCC(=O)OCC)c(-c2ccc(OCC(=O)OCC)c(CC=C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1829030
Phase Preclinical
Structure Type MOL
InChI Key SIAAIQBLAUZBOR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
4.51
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.23
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30O7
MW 466.53
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.11

Activity Summary

IC50 2 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.58 4.58 26100.0 1
HUVEC
CHEMBL613979
 IC50 4.06 4.06 86900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 26100.0 nM 4.58 Antiproliferative activity against mouse LL/2 cells after 24 hrs by MTT assay 21853991
HUVEC IC50 = 86900.0 nM 4.06 Antiproliferative activity against human HUVEC cells after 24 hrs by MTT assay 21853991

Literature References

PubMed DOI Target Context # Activities
21853991 10.1021/jm200830u HUVEC 1
21853991 10.1021/jm200830u A549 1
21853991 10.1021/jm200830u HepG2 1
21853991 10.1021/jm200830u NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine