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Compound Detail

CHEMBL37688

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CCCCOP(=O)(OCCCC)Oc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37688
Phase Preclinical
Structure Type MOL
InChI Key DXAFPBPAMUXJOZ-QXMHVHEDSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
7.01
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H37O8P
MW 508.55
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.38

Activity Summary

IC50 2 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.58 5.84 260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 260.0 nM 6.58 In vitro cytotoxicity evaluated in mouse heart endotheliaoma cell (MHEC5-T) afte... 12699742
NON-PROTEIN TARGET IC50 = 8000.0 nM 5.1 In vitro cytotoxicity evaluated in mouse heart endotheliaoma cell (MHEC5-T) afte... 12699742

Literature References

PubMed DOI Target Context # Activities
12699742 10.1016/s0960-894x(03)00206-3 NON-PROTEIN TARGET 2
12699742 10.1016/s0960-894x(03)00206-3 Mus musculus 1

Data from ChEMBL 36 via Core Engine