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Compound Detail

CHEMBL2171641

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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)/C=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171641
Phase Preclinical
Structure Type MOL
InChI Key CHIHPJRBMJYYKS-DMFJGAQZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

578.7
MW (Da)
4.82
ALogP
7
HBA
1
HBD
97.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H42N2O7
MW 578.71
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.66

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.3 5.3 5041.0 1
LNCaP
CHEMBL612518
 IC50 5.17 5.17 6781.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 5041.0 nM 5.3 Cytotoxicity against human PC3 cells measured on day 7 by MTT assay 22867001
LNCaP IC50 = 6781.0 nM 5.17 Cytotoxicity against human LNCAP cells measured on day 7 by MTT assay 22867001

Literature References

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

Data from ChEMBL 36 via Core Engine