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Compound Detail

CHEMBL55100

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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](OCC)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55100
Phase Preclinical
Structure Type MOL
InChI Key TXRKNFMSXQUPEG-JSGLYZFWSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.7
MW (Da)
6.75
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H48O3
MW 444.70
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 2.24

Activity Summary

IC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RWLeu4
CHEMBL614885
 IC50 8.0 7.0 10.0 3
PE
CHEMBL614846
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RWLeu4 IC50 = 10.0 nM 8.0 Inhibitory concentration required against proliferation or inducing differentiat... -
RWLeu4 IC50 = 100.0 nM 7.0 Inhibitory concentration required against proliferation or inducing differentiat... -
PE IC50 = 500.0 nM 6.3 Tested for growth inhibitory potency on murine keratinocyte cell line PE -
RWLeu4 IC50 = 1000.0 nM 6.0 Inhibitory concentration required against proliferation or inducing differentiat... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80115-8 RWLeu4 3
- 10.1016/S0960-894X(00)80115-8 PE 1

Data from ChEMBL 36 via Core Engine