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

CHEMBL7393

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
CCCN1CCC[C@H](c2cccc(O)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7393
Phase Preclinical
Structure Type MOL
InChI Key HTSNFXAICLXZMA-ZDUSSCGKSA-N
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

219.3
MW (Da)
2.98
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21NO
MW 219.33
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.55

Activity Summary

IC50 9 meas. best 7.89
Ki 6 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.22 8.22 6.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 7.89 7.6367 13.0 3
D(2) dopamine receptor
CHEMBL339
 IC50 7.01 5.7975 98.0 4
D(2) dopamine receptor
CHEMBL339
 Ki 6.72 6.72 189.0 1
Unchecked
CHEMBL612545
 Ki 6.4 6.395 397.0 2
Dopamine receptor
CHEMBL2093868
 IC50 6.03 6.03 930.0 1
C-8 sterol isomerase ERG2
CHEMBL3224
 Ki 5.92 5.92 1200.0 1
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase
CHEMBL4931
 Ki 5.66 5.66 2200.0 1
Lysosomal Pro-X carboxypeptidase
CHEMBL2335
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 6.0 nM 8.22 Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H... 16033255
Sigma non-opioid intracellular receptor 1 IC50 = 13.0 nM 7.89 Inhibition of [3H]NANM binding to sigma receptor obtained from tissue homogenate... 9484497
Sigma non-opioid intracellular receptor 1 IC50 = 30.2 nM 7.52 Binding affinity against sigma receptor 2824774
Sigma non-opioid intracellular receptor 1 IC50 = 32.0 nM 7.5 In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radi... 2824773
D(2) dopamine receptor IC50 = 98.0 nM 7.01 In vitro inhibition of [3H]N-0437 binding to Dopamine receptor D2 in rat striata... 1968512
D(2) dopamine receptor Ki = 189.0 nM 6.72 In vitro affinity against Dopamine receptor D2 using [3H]DP-5,6-ADTN radioligand... 3761308
Unchecked Ki = 397.0 nM 6.4 Binding affinity for dopamine D4-like receptor labelled with [3H]YM-09151-2 in r... 11206464
Unchecked Ki = 404.0 nM 6.39 Binding affinity for dopamine D2-D3 like receptor labelled with [3H]YM-09151-2 i... 11206464
Dopamine receptor IC50 = 930.0 nM 6.03 In vitro inhibition of [3H]haloperidol (HPD) binding to dopamine (DA) receptor o... 2899647
C-8 sterol isomerase ERG2 Ki = 1200.0 nM 5.92 Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pe... 16033255
D(2) dopamine receptor IC50 = 1710.0 nM 5.77 Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand 2824773
D(2) dopamine receptor IC50 = 1698.24 nM 5.77 Binding affinity for dopamine receptor D2 was evaluated by the ability to displa... 2824774
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase Ki = 2200.0 nM 5.66 Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerev... 16033255
D(2) dopamine receptor IC50 = 23000.0 nM 4.64 In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat stri... 1968512
Lysosomal Pro-X carboxypeptidase IC50 = 100000.0 nM 4.0 Inhibition of binding to PCP receptor obtained from tissue homogenate preparatio... 9484497

Literature References

PubMed DOI Target Context # Activities
3761308 10.1021/jm00160a016 Rattus norvegicus 17
1968512 10.1021/jm00165a020 Rattus norvegicus 12
6086923 10.1021/jm00374a016 Rattus norvegicus 11
8103114 10.1021/jm00068a021 Rattus norvegicus 9
2899647 10.1021/jm00403a022 Rattus norvegicus 5
3806591 10.1021/jm00384a024 Rattus norvegicus 4
3761309 10.1021/jm00160a017 Rattus norvegicus 2
2824774 10.1021/jm00395a003 D(2) dopamine receptor 2
2824774 10.1021/jm00395a003 Sigma non-opioid intracellular receptor 1 2
2899647 10.1021/jm00403a022 Unchecked 2
1968512 10.1021/jm00165a020 D(2) dopamine receptor 2
2824773 10.1021/jm00395a002 D(2) dopamine receptor 2
11206464 10.1016/s0960-894x(00)00633-8 Unchecked 2
3761309 10.1021/jm00160a017 Dopamine receptor 2
2824773 10.1021/jm00395a002 Rattus norvegicus 1
2824773 10.1021/jm00395a002 Sodium-dependent dopamine transporter 1
3761308 10.1021/jm00160a016 D(2) dopamine receptor 1
11206464 10.1016/s0960-894x(00)00633-8 Dopamine receptors; D2 & D4 1
11206464 10.1016/s0960-894x(00)00633-8 D(1A) dopamine receptor 1
16033255 10.1021/jm049073+ C-8 sterol isomerase ERG2 1

Data from ChEMBL 36 via Core Engine