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Compound Detail

CHEMBL595647

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CNc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595647
Phase Preclinical
Structure Type MOL
InChI Key CSUBNOHVQCLNET-MVWRLGRASA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
4.68
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.73
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 C19H27NO
MW 285.43
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.73

Activity Summary

IC50 4 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 5.39 5.39 4110.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.65 4.65 22310.0 1
PC-3
CHEMBL390
 IC50 4.64 4.64 22820.0 1
MDA-MB-435
CHEMBL614697
 IC50 4.57 4.57 26760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 4110.0 nM 5.39 Antiangiogenic activity against HUVECs by Brdu incorporation assay 19762246
NON-PROTEIN TARGET IC50 = 22310.0 nM 4.65 Antiproliferative activity against human U87MG cells by Brdu incorporation assay 19762246
PC-3 IC50 = 22820.0 nM 4.64 Antiproliferative activity against human PC3 cells by Brdu incorporation assay 19762246
MDA-MB-435 IC50 = 26760.0 nM 4.57 Antiproliferative activity against human MDA-MB-435 cells by Brdu incorporation ... 19762246

Literature References

PubMed DOI Target Context # Activities
19762246 10.1016/j.bmc.2009.08.038 MCF7 1
19762246 10.1016/j.bmc.2009.08.038 NON-PROTEIN TARGET 1
19762246 10.1016/j.bmc.2009.08.038 HUVEC 1
19762246 10.1016/j.bmc.2009.08.038 PC-3 1
19762246 10.1016/j.bmc.2009.08.038 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine