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Compound Detail

CHEMBL2171637

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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)[S-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171637
Phase Preclinical
Structure Type MOL
InChI Key BFSUQRXCGZLFGC-CHHHCJMRSA-M
Parent Compound CHEMBL2219881
Active Moiety CHEMBL2219881
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

556.8
MW (Da)
5.87
ALogP
6
HBA
1
HBD
43.4
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39N2NaO4S2
MW 578.78
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.56

Activity Summary

IC50 11 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 7.1 6.8775 79.0 4
DU-145
CHEMBL613508
 IC50 7.1 6.8733 79.0 3
PC-3
CHEMBL390
 IC50 7.06 6.88 87.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 79.0 nM 7.1 Cytotoxicity against human LNCAP cells measured on day 7 by MTT assay 22867001
DU-145 IC50 = 80.0 nM 7.1 Cytotoxicity against human DU145 cells after 5 days by MTT assay 26187015
LNCaP IC50 = 79.0 nM 7.1 Cytotoxicity against human LNCAP cells after 7 days by MTT assay 26187015
DU-145 IC50 = 79.0 nM 7.1 Cytotoxicity against human DU145 cells after 7 days by MTT assay 26187015
PC-3 IC50 = 87.0 nM 7.06 Cytotoxicity against human PC3 cells measured on day 7 by MTT assay 22867001
LNCaP IC50 = 88.0 nM 7.06 Cytotoxicity against human LNCAP cells after 5 days by MTT assay 26187015
PC-3 IC50 = 87.0 nM 7.06 Cytotoxicity against human PC3 cells after 7 days by MTT assay 26187015
PC-3 IC50 = 91.0 nM 7.04 Cytotoxicity against human PC3 cells after 5 days by MTT assay 26187015
DU-145 IC50 = 377.0 nM 6.42 Cytotoxicity against human DU145 cells after 3 days by MTT assay 26187015
PC-3 IC50 = 442.0 nM 6.36 Cytotoxicity against human PC3 cells after 3 days by MTT assay 26187015
LNCaP IC50 = 565.0 nM 6.25 Cytotoxicity against human LNCAP cells after 3 days by MTT assay 26187015

Literature References

PubMed DOI Target Context # Activities
22867001 10.1021/jm300426q Mus musculus 7
22867001 10.1021/jm300426q PC-3 4
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
29153549 10.1016/j.bmc.2017.11.015 Mus musculus 3
22867001 10.1021/jm300426q ADMET 2
22867001 10.1021/jm300426q No relevant target 1
22867001 10.1021/jm300426q LNCaP 1

Data from ChEMBL 36 via Core Engine