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Compound Detail

CHEMBL1627360

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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)[C@@H]1CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1627360
Phase Preclinical
Structure Type MOL
InChI Key DVZRZZJKBCUJGQ-XVMXLUHGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.38
ALogP
3
HBA
2
HBD
53.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26O3
MW 314.42
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.24

Activity Summary

IC50 2 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GH3
CHEMBL614571
 IC50 4.75 4.75 17700.0 1
HeLa
CHEMBL399
 IC50 4.73 4.73 18600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GH3 IC50 = 17700.0 nM 4.75 Compound was evaluated for toxicity against GH3 cells 3735321
HeLa IC50 = 18600.0 nM 4.73 Compound was evaluated for toxicity against HeLa S3 cells 3735321

Literature References

PubMed DOI Target Context # Activities
3735321 10.1021/jm00158a039 HeLa 1
3735321 10.1021/jm00158a039 GH3 1

Data from ChEMBL 36 via Core Engine