Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5079556

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCC(CCC)C(=O)O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079556
Phase Preclinical
Structure Type MOL
InChI Key ZMMTZQWVQFDIBG-MHZLTWQESA-N
2
Targets
10
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

504.1
MW (Da)
7.04
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39ClFNO3
MW 504.09
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.41

Activity Summary

IC50 8 meas. best 7.05
Ki 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.8 7.8 16.0 1
Unchecked
CHEMBL612545
 Ki 7.25 7.25 56.0 1
Unchecked
CHEMBL612545
 IC50 7.05 5.35 90.0 8

Pharmacokinetic Data

Parameter Value Units Species
T1/2 70.3 hr Homo sapiens
T1/2 1.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 16.0 nM 7.8 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 34477381
Unchecked Ki = 56.0 nM 7.25 Displacement of [3H](+)-pentazocine from sigma 2 receptor in guinea pig brain me... 34477381
Unchecked IC50 = 90.0 nM 7.05 Antimigratory activity in human UM 921 cells assessed as inhibition of cell migr... 34477381
Unchecked IC50 = 4400.0 nM 5.36 Antiproliferative activity against human UM 921 cells assessed as reduction in c... 34477381
Unchecked IC50 = 6800.0 nM 5.17 Antiproliferative activity against VEGF-A stimulated human retinal endothelial c... 34477381
Unchecked IC50 = 6918.31 nM 5.16 Antiangiogenic activity against VEGF-A stimulated Human endothelial cell assesse... 34477381
Unchecked IC50 = 9000.0 nM 5.05 Antiproliferative activity against VEGF-A stimulated human retinal endothelial c... 34477381
Unchecked IC50 = 9120.11 nM 5.04 Antiangiogenic activity against VEGF-A stimulated human retinal endothelial cell... 34477381
Unchecked IC50 = 10100.0 nM 5.0 Antiproliferative activity against VEGF-A stimulated human retinal endothelial c... 34477381
Unchecked IC50 = 10715.19 nM 4.97 Antiangiogenic activity against VEGF-A stimulated human retinal endothelial cell... 34477381

Literature References

PubMed DOI Target Context # Activities
34477381 10.1021/acs.jmedchem.1c00995 Unchecked 12
34477381 10.1021/acs.jmedchem.1c00995 ADMET 4
34477381 10.1021/acs.jmedchem.1c00995 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine