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Compound Detail

CHEMBL4566049

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O/N=C(\CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4566049
Phase Preclinical
Structure Type MOL
InChI Key IFYTZEDJINDEGO-DARPEHSRSA-N
9
Targets
13
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

389.9
MW (Da)
4.65
ALogP
4
HBA
1
HBD
39.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25ClFN3O
MW 389.90
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.76

Activity Summary

IC50 9 meas. best 6.85
Ki 4 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.46 8.46 3.5 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.29 8.29 5.1 2
PANC-1
CHEMBL614139
 IC50 6.85 6.85 140.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.82 5.82 1500.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.4 5.4 4000.0 1
A549
CHEMBL392
 IC50 5.24 5.24 5800.0 1
PC-3
CHEMBL390
 IC50 5.16 5.16 6900.0 1
MDA-MB-231
CHEMBL400
 IC50 5.16 5.01 7000.0 3
MCF-10A
CHEMBL614321
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.467 nM 8.46 Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK... 30987780
Unchecked Ki = 3.5 nM 8.46 Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK... 30987780
Sigma non-opioid intracellular receptor 1 Ki = 5.129 nM 8.29 Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expresse... 30987780
Sigma non-opioid intracellular receptor 1 Ki = 5.1 nM 8.29 Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expresse... 30987780
PANC-1 IC50 = 140.0 nM 6.85 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability r... 30987780
MIA PaCa-2 IC50 = 1500.0 nM 5.82 Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell viabilit... 30987780
MDA-MB-468 IC50 = 4000.0 nM 5.4 Cytotoxicity against human MDA-MB-468 cells assessed as reduction in cell viabil... 30987780
A549 IC50 = 5800.0 nM 5.24 Cytotoxicity against human A549 cells assessed as reduction in cell viability re... 30987780
MDA-MB-231 IC50 = 7000.0 nM 5.16 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 30987780
PC-3 IC50 = 6900.0 nM 5.16 Cytotoxicity against human PC3 cells assessed as reduction in cell viability res... 30987780
MDA-MB-231 IC50 = 8000.0 nM 5.1 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 30987780
MDA-MB-231 IC50 = 17000.0 nM 4.77 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 30987780
MCF-10A IC50 = 20000.0 nM 4.7 Cytotoxicity against human MCF10A cells assessed as reduction in cell viability ... 30987780

Literature References

PubMed DOI Target Context # Activities
30987780 10.1016/j.bmc.2019.04.012 Unchecked 3
30987780 10.1016/j.bmc.2019.04.012 MDA-MB-231 3
30987780 10.1016/j.bmc.2019.04.012 Sigma non-opioid intracellular receptor 1 2
30987780 10.1016/j.bmc.2019.04.012 MDA-MB-468 1
30987780 10.1016/j.bmc.2019.04.012 MCF-10A 1
30987780 10.1016/j.bmc.2019.04.012 A549 1
30987780 10.1016/j.bmc.2019.04.012 PC-3 1
30987780 10.1016/j.bmc.2019.04.012 MIA PaCa-2 1
30987780 10.1016/j.bmc.2019.04.012 PANC-1 1

Data from ChEMBL 36 via Core Engine