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Compound Detail

CHEMBL2171646

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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(/CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171646
Phase Preclinical
Structure Type MOL
InChI Key IHXKLOLQCHPINJ-KBEDWVDDSA-L
Parent Compound CHEMBL2219909
Active Moiety CHEMBL2219909
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

636.7
MW (Da)
4.67
ALogP
8
HBA
2
HBD
135.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H42N2Na2O9
MW 680.71
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 0.83

Activity Summary

IC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.54 5.54 2889.0 1
LNCaP
CHEMBL612518
 IC50 5.26 5.26 5465.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 2889.0 nM 5.54 Cytotoxicity against human PC3 cells measured on day 7 by MTT assay 22867001
LNCaP IC50 = 5465.0 nM 5.26 Cytotoxicity against human LNCAP 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 ADMET 1
22867001 10.1021/jm300426q No relevant target 1
22867001 10.1021/jm300426q LNCaP 1

Data from ChEMBL 36 via Core Engine