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Compound Detail

CHEMBL118808

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COc1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118808
Phase Preclinical
Structure Type MOL
InChI Key WEGOBZDECLEAOK-KBAYOESNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.79
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24O3
MW 288.39
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.89

Activity Summary

EC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA polymerase alpha catalytic subunit
CHEMBL1828
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA polymerase alpha catalytic subunit EC50 = 4000.0 nM 5.4 Effective concentration against DNA polymerase alpha 8246219

Literature References

PubMed DOI Target Context # Activities
8246219 10.1021/jm00075a003 Human alphaherpesvirus 2 1
8246219 10.1021/jm00075a003 DNA polymerase alpha catalytic subunit 1
8246219 10.1021/jm00075a003 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine