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

CHEMBL1649601

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
O=C(CCCc1ccccc1)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1649601
Phase Preclinical
Structure Type MOL
InChI Key BYFXZIUNDKEGTH-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

524.1
MW (Da)
6.85
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35ClFNO3
MW 524.08
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.46

Activity Summary

IC50 9 meas. best 5.3
Ki 4 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.01 7.995 1.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.27 7.53 5.4 2
C6
CHEMBL614657
 IC50 5.3 5.3 5000.0 1
LNCaP
CHEMBL612518
 IC50 5.18 5.07 6650.0 4
PC-3
CHEMBL390
 IC50 5.17 5.0325 6780.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 92.0 hr Homo sapiens
T1/2 0.108 hr Rattus norvegicus
T1/2 127.2 hr -
T1/2 140.1 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.98 nM 9.01 Displacement of [3H]DTG from sigma 2 receptor in guinea pig brain membranes afte... 21476493
Sigma non-opioid intracellular receptor 1 Ki = 5.4 nM 8.27 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain m... 21476493
Unchecked Ki = 105.0 nM 6.98 Displacement of [3H]DTG from sigma 2 receptor in guinea pig brain membrane after... 21055848
Sigma non-opioid intracellular receptor 1 Ki = 162.0 nM 6.79 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain m... 21055848
C6 IC50 = 5000.0 nM 5.3 Cytotoxicity against rat C6 cells assessed as reduction in cell viability at 0.1... 25461306
LNCaP IC50 = 6650.0 nM 5.18 Antiproliferative activity against human LNCAP cells after 96 hrs by MTT assay 21055848
PC-3 IC50 = 6780.0 nM 5.17 Antiproliferative activity against human PC3 cells after 96 hrs by MTT assay 21055848
PC-3 IC50 = 7800.0 nM 5.11 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 21055848
LNCaP IC50 = 8130.0 nM 5.09 Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay 21055848
LNCaP IC50 = 8830.0 nM 5.05 Antiproliferative activity against human LNCAP cells after 48 hrs by MTT assay 21055848
LNCaP IC50 = 10870.0 nM 4.96 Antiproliferative activity against human LNCAP cells after 24 hrs by MTT assay 21055848
PC-3 IC50 = 11020.0 nM 4.96 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 21055848
PC-3 IC50 = 12860.0 nM 4.89 Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay 21055848

Literature References

PubMed DOI Target Context # Activities
25461306 10.1016/j.ejmech.2014.11.012 C6 12
21055848 10.1016/j.ejmech.2010.10.012 LNCaP 8
21055848 10.1016/j.ejmech.2010.10.012 PC-3 6
25461306 10.1016/j.ejmech.2014.11.012 No relevant target 5
25461306 10.1016/j.ejmech.2014.11.012 Plasma 4
21055848 10.1016/j.ejmech.2010.10.012 Histone deacetylase 3
21476493 10.1021/jm200144j Unchecked 2
25461306 10.1016/j.ejmech.2014.11.012 Histone deacetylase 2
21055848 10.1016/j.ejmech.2010.10.012 Sigma non-opioid intracellular receptor 1 1
21055848 10.1016/j.ejmech.2010.10.012 Unchecked 1
21055848 10.1016/j.ejmech.2010.10.012 D(2) dopamine receptor 1
21055848 10.1016/j.ejmech.2010.10.012 D(3) dopamine receptor 1
21476493 10.1021/jm200144j Sigma non-opioid intracellular receptor 1 1
25461306 10.1016/j.ejmech.2014.11.012 ADMET 1

Data from ChEMBL 36 via Core Engine