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Compound Detail

CHEMBL1240866

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COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)=CC3=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1240866
Phase Preclinical
Structure Type MOL
InChI Key LODOFKKUJQNDDB-SHSRKSKBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

673.7
MW (Da)
3.43
ALogP
13
HBA
1
HBD
169.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H35NO12
MW 673.67
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness 1.28

Activity Summary

IC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 7.22 7.22 60.0 1
HEp-2
CHEMBL614735
 IC50 6.16 6.16 700.0 1
PBMC
CHEMBL613107
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 60.0 nM 7.22 Cytotoxicity against human A375 cells 20615584
HEp-2 IC50 = 700.0 nM 6.16 Cytotoxicity against human Hep2 cells 20615584
PBMC IC50 = 75000.0 nM 4.12 Cytotoxicity against human PBMC 20615584

Literature References

PubMed DOI Target Context # Activities
20615584 10.1016/j.ejmech.2010.06.021 A-375 1
20615584 10.1016/j.ejmech.2010.06.021 HEp-2 1
20615584 10.1016/j.ejmech.2010.06.021 PBMC 1

Data from ChEMBL 36 via Core Engine