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Compound Detail

CHEMBL3605302

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CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=S)SCCCCC(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3605302
Phase Preclinical
Structure Type MOL
InChI Key AADWHTGDFONCPE-UEQKWVTMSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

670.9
MW (Da)
7.02
ALogP
9
HBA
0
HBD
69.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H50N2O6S2
MW 670.94
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 0.45

Activity Summary

IC50 9 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.75 5.57 1763.0 3
DU-145
CHEMBL613508
 IC50 5.65 5.5467 2253.0 3
PC-3
CHEMBL390
 IC50 5.36 5.25 4355.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 1763.0 nM 5.75 Cytotoxicity against human LNCAP cells after 7 days by MTT assay 26187015
DU-145 IC50 = 2253.0 nM 5.65 Cytotoxicity against human DU145 cells after 7 days by MTT assay 26187015
LNCaP IC50 = 2308.0 nM 5.64 Cytotoxicity against human LNCAP cells after 5 days by MTT assay 26187015
DU-145 IC50 = 3148.0 nM 5.5 Cytotoxicity against human DU145 cells after 5 days by MTT assay 26187015
DU-145 IC50 = 3220.0 nM 5.49 Cytotoxicity against human DU145 cells after 3 days by MTT assay 26187015
PC-3 IC50 = 4355.0 nM 5.36 Cytotoxicity against human PC3 cells after 7 days by MTT assay 26187015
LNCaP IC50 = 4785.0 nM 5.32 Cytotoxicity against human LNCAP cells after 3 days by MTT assay 26187015
PC-3 IC50 = 4855.0 nM 5.31 Cytotoxicity against human PC3 cells after 5 days by MTT assay 26187015
PC-3 IC50 = 8264.0 nM 5.08 Cytotoxicity against human PC3 cells after 3 days by MTT assay 26187015

Literature References

PubMed DOI Target Context # Activities
26187015 10.1016/j.bmc.2015.06.072 PC-3 3
26187015 10.1016/j.bmc.2015.06.072 LNCaP 3
26187015 10.1016/j.bmc.2015.06.072 DU-145 3

Data from ChEMBL 36 via Core Engine