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Compound Detail

CHEMBL583580

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COc1cccc2c1CCCC2CCCN1CCC(C2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL583580
Phase Preclinical
Structure Type MOL
InChI Key MRPKDJVATMDGCK-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

369.6
MW (Da)
6.19
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H39NO
MW 369.59
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.09

Activity Summary

Ki 7 meas. best 8.13
EC50 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase
CHEMBL5525
 Ki 8.13 8.13 7.4 1
Unchecked
CHEMBL612545
 Ki 7.73 7.73 18.8 3
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.84 6.84 143.0 3
Unchecked
CHEMBL612545
 EC50 5.72 5.72 1920.0 1
SK-N-SH
CHEMBL614924
 EC50 5.44 5.44 3640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase Ki = 7.4 nM 8.13 Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane ... 19842660
Unchecked Ki = 18.8 nM 7.73 Displacement of [3H]DTG form sigma 2 receptor in Wistar Hannover rat liver membr... 19842660
Unchecked Ki = 18.8 nM 7.73 Displacement of [3H]-DTG from sigma-2 opioid receptor in rat liver 23734634
Unchecked Ki = 18.8 nM 7.73 Displacement of [3H]DTG from rat liver sigma2 receptor by scintillation counting... 25462269
Sigma non-opioid intracellular receptor 1 Ki = 143.0 nM 6.84 Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-... 19842660
Sigma non-opioid intracellular receptor 1 Ki = 143.0 nM 6.84 Displacement of (+)-[3H]-pentazocine from sigma-1 opioid receptor in guinea pig ... 23734634
Sigma non-opioid intracellular receptor 1 Ki = 143.0 nM 6.84 Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by sc... 25462269
Unchecked EC50 = 1920.0 nM 5.72 Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed a... 25462269
SK-N-SH EC50 = 3640.0 nM 5.44 Antiproliferative activity against human SK-N-SH cells after 48 hrs by MTT assay 19842660

Literature References

PubMed DOI Target Context # Activities
19842660 10.1021/jm9007505 Unchecked 2
23734634 10.1021/jm301545c Unchecked 2
25462269 10.1016/j.ejmech.2014.10.082 Unchecked 2
19842660 10.1021/jm9007505 Sigma non-opioid intracellular receptor 1 1
19842660 10.1021/jm9007505 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase 1
19842660 10.1021/jm9007505 SK-N-SH 1
23734634 10.1021/jm301545c Sigma non-opioid intracellular receptor 1 1
25462269 10.1016/j.ejmech.2014.10.082 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine