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Compound Detail

CHEMBL2152495

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CCC(C)C(=O)c1c(O)cc2c(c1O)CCC(C)(CCC=C(C)C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152495
Phase Preclinical
Structure Type MOL
InChI Key PCLLEWWERMTJCL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
5.16
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H30O4
MW 346.47
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.49

Activity Summary

IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.68 4.68 21100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 21100.0 nM 4.68 Antiangiogenic activity in SV-40T transfected human HMEC1 cells assessed as inhi... 23030826

Literature References

PubMed DOI Target Context # Activities
23030826 10.1021/np300237n NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine