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Compound Detail

CHEMBL1672043

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COc1cccc2c(OCCN3CCN(C4CCCCC4)CC3)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1672043
Phase Preclinical
Structure Type MOL
InChI Key ZBBFQNYKACCBNL-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
4.18
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N2O2
MW 368.52
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.84

Activity Summary

EC50 2 meas. best 5.47
Ki 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.62 8.62 2.4 1
Unchecked
CHEMBL612545
 EC50 5.47 5.47 3400.0 1
SK-N-SH
CHEMBL614924
 EC50 4.38 4.38 41600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.4 nM 8.62 Displacement of [3H]DTG from sigma 2 receptor in Wistar Hannover rat liver membr... 21229979
Unchecked EC50 = 3400.0 nM 5.47 Inhibition of P-gp in MDCK-MDR1 cells by calcein-AM assay 21229979
SK-N-SH EC50 = 41600.0 nM 4.38 Antiproliferative activity against human SK-N-SH cells after 48 hts by MTT assay 21229979

Literature References

PubMed DOI Target Context # Activities
21229979 10.1021/jm1013133 Unchecked 2
21229979 10.1021/jm1013133 No relevant target 2
21229979 10.1021/jm1013133 SK-N-SH 1
21229979 10.1021/jm1013133 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine