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Compound Detail

CHEMBL2171640

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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)CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171640
Phase Preclinical
Structure Type MOL
InChI Key IUGWLGOMDZMDEM-SBUWMIOTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

580.7
MW (Da)
5.05
ALogP
7
HBA
1
HBD
97.8
PSA (Ų)
0.42
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 C33H44N2O7
MW 580.72
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.51

Activity Summary

IC50 2 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.68 5.68 2102.0 1
LNCaP
CHEMBL612518
 IC50 5.62 5.62 2409.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 2102.0 nM 5.68 Cytotoxicity against human PC3 cells measured on day 7 by MTT assay 22867001
LNCaP IC50 = 2409.0 nM 5.62 Cytotoxicity against human LNCAP cells measured on day 7 by MTT assay 22867001

Literature References

PubMed DOI Target Context # Activities
29153549 10.1016/j.bmc.2017.11.015 Mus musculus 3
22867001 10.1021/jm300426q PC-3 1
22867001 10.1021/jm300426q LNCaP 1

Data from ChEMBL 36 via Core Engine