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Compound Detail

CHEMBL345734

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CC(=O)OC[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345734
Phase Preclinical
Structure Type MOL
InChI Key SZAPKYXZLXALQR-AYBMVOPDSA-N
0
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

554.8
MW (Da)
6.64
ALogP
6
HBA
0
HBD
86.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H50O6
MW 554.77
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 2.71

Activity Summary

IC50 7 meas.

Literature References

PubMed DOI Target Context # Activities
14640549 10.1021/jm020854p CCRF-CEM 1
17371067 10.1021/np060436d CCRF-CEM 1
17371067 10.1021/np060436d A549 1
17371067 10.1021/np060436d HT-29 1
17371067 10.1021/np060436d K562 1
17371067 10.1021/np060436d ADMET 1
17371067 10.1021/np060436d PC-3 1
17371067 10.1021/np060436d SK-MEL-2 1

Data from ChEMBL 36 via Core Engine