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Compound Detail

CHEMBL2171639

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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(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171639
Phase Preclinical
Structure Type MOL
InChI Key FDERAPHNGHXYEZ-MHXSQSGFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

614.8
MW (Da)
6.99
ALogP
7
HBA
0
HBD
69.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H46N2O6
MW 614.78
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 0.41

Activity Summary

IC50 2 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.49 5.49 3241.0 1
PC-3
CHEMBL390
 IC50 5.22 5.22 6071.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 3241.0 nM 5.49 Cytotoxicity against human LNCAP cells measured on day 7 by MTT assay 22867001
PC-3 IC50 = 6071.0 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 PC-3 3
22867001 10.1021/jm300426q No relevant target 2
22867001 10.1021/jm300426q LNCaP 1

Data from ChEMBL 36 via Core Engine