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Compound Detail

CHEMBL2206435

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C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC[C@@]3(C)O)C(=C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206435
Phase Preclinical
Structure Type MOL
InChI Key QRVGCXGOIPXKQE-MJDBTJCESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.21
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.45

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.03 5.03 9400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 9400.0 nM 5.03 Cytotoxicity against human HL60 cells after 18 hrs by annexin-V labeling-based f... 22985027
NON-PROTEIN TARGET IC50 = 9900.0 nM 5.0 Cytotoxicity against human HL60/A cells after 18 hrs by annexin-V labeling-based... 22985027

Literature References

PubMed DOI Target Context # Activities
22985027 10.1021/jm301064b NON-PROTEIN TARGET 5
22985027 10.1021/jm301064b HL-60 1

Data from ChEMBL 36 via Core Engine