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Compound Detail

CHEMBL2171636

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CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171636
Phase Preclinical
Structure Type MOL
InChI Key KVJZHYGKVHFRKK-JBENSDGMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

650.8
MW (Da)
6.05
ALogP
8
HBA
0
HBD
86.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H46N2O7S
MW 650.84
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness 0.11

Activity Summary

IC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.5 5.5 3153.0 1
PC-3
CHEMBL390
 IC50 5.22 5.22 6075.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 3153.0 nM 5.5 Cytotoxicity against human LNCAP cells measured on day 7 by MTT assay 22867001
PC-3 IC50 = 6075.0 nM 5.22 Cytotoxicity against human PC3 cells measured on day 7 by MTT assay 22867001

Literature References

PubMed DOI Target Context # Activities
22867001 10.1021/jm300426q No relevant target 2
22867001 10.1021/jm300426q PC-3 2
22867001 10.1021/jm300426q LNCaP 1

Data from ChEMBL 36 via Core Engine