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Compound Detail

CHEMBL4747257

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CCCC(CCC)C(=O)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747257
Phase Preclinical
Structure Type MOL
InChI Key ZMMTZQWVQFDIBG-UHFFFAOYSA-N
2
Targets
20
Activities
2
Assay Types
6
PK Parameters
11
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 16 meas. best 5.38
Ki 4 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.89 7.89 13.0 2
Unchecked
CHEMBL612545
 Ki 6.91 6.91 124.0 2
Unchecked
CHEMBL612545
 IC50 5.38 5.02 4220.0 16

Pharmacokinetic Data

Parameter Value Units Species
T1/2 129.0 hr -
T1/2 134.0 hr -
T1/2 60.5 hr Homo sapiens
T1/2 100.1 hr -
T1/2 96.4 hr -
T1/2 0.234 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 = 13.0 nM 7.89 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 34477381
Sigma non-opioid intracellular receptor 1 Ki = 13.0 nM 7.89 Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membra... 27739690
Unchecked Ki = 124.0 nM 6.91 Displacement of [3H](+)-pentazocine from sigma 2 receptor in guinea pig brain me... 34477381
Unchecked Ki = 124.0 nM 6.91 Displacement of [3H]-DTG from sigma2 receptor in guinea pig brain membranes by s... 27739690
Unchecked IC50 = 4220.0 nM 5.38 Antimigratory activity in human UM 921 cells assessed as inhibition of cell migr... 34477381
Unchecked IC50 = 5500.0 nM 5.26 Antiproliferative activity against human UM 921 cells assessed as reduction in c... 34477381
Unchecked IC50 = 10100.0 nM 5.0 Antiproliferative activity against VEGF-A stimulated human retinal endothelial c... 34477381
Unchecked IC50 = 10092.53 nM 5.0 Cytotoxicity in HREC assessed as reduction in cell viability incubated for 72 hr... 27739690
Unchecked IC50 = 10100.0 nM 5.0 Cytotoxicity in HREC assessed as reduction in cell viability incubated for 72 hr... 27739690
Unchecked IC50 = 10232.93 nM 4.99 Antiangiogenic activity against VEGF-A stimulated Human endothelial cell assesse... 34477381
Unchecked IC50 = 10500.0 nM 4.98 Cytotoxicity in HREC assessed as reduction in cell viability incubated for 24 hr... 27739690
Unchecked IC50 = 10471.29 nM 4.98 Cytotoxicity in HREC assessed as reduction in cell viability incubated for 24 hr... 27739690
Unchecked IC50 = 10500.0 nM 4.98 Antiproliferative activity against VEGF-A stimulated human retinal endothelial c... 34477381
Unchecked IC50 = 10471.29 nM 4.98 Antiangiogenic activity against VEGF-A stimulated human retinal endothelial cell... 34477381
Unchecked IC50 = 10600.0 nM 4.97 Cytotoxicity in HREC assessed as reduction in cell viability incubated for 96 hr... 27739690
Unchecked IC50 = 10641.43 nM 4.97 Cytotoxicity in HREC assessed as reduction in cell viability incubated for 96 hr... 27739690
Unchecked IC50 = 11100.0 nM 4.96 Cytotoxicity in HREC assessed as reduction in cell viability incubated for 48 hr... 27739690
Unchecked IC50 = 11066.24 nM 4.96 Cytotoxicity in HREC assessed as reduction in cell viability incubated for 48 hr... 27739690
Unchecked IC50 = 11100.0 nM 4.96 Antiproliferative activity against VEGF-A stimulated human retinal endothelial c... 34477381
Unchecked IC50 = 11220.18 nM 4.95 Antiangiogenic activity against VEGF-A stimulated human retinal endothelial cell... 34477381

Literature References

PubMed DOI Target Context # Activities
27739690 10.1021/acs.jmedchem.6b01039 Unchecked 27
34477381 10.1021/acs.jmedchem.1c00995 Unchecked 11
34477381 10.1021/acs.jmedchem.1c00995 No relevant target 4
34477381 10.1021/acs.jmedchem.1c00995 ADMET 4
27739690 10.1021/acs.jmedchem.6b01039 ADMET 2
27739690 10.1021/acs.jmedchem.6b01039 No relevant target 1
27739690 10.1021/acs.jmedchem.6b01039 Sigma non-opioid intracellular receptor 1 1
27739690 10.1021/acs.jmedchem.6b01039 D(2) dopamine receptor 1
27739690 10.1021/acs.jmedchem.6b01039 D(3) dopamine receptor 1
27739690 10.1021/acs.jmedchem.6b01039 Histone deacetylase 1
34477381 10.1021/acs.jmedchem.1c00995 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine