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Compound Detail

CHEMBL511857

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COc1cccc([C@H]2CC[C@H](N3CCN(c4ccccn4)CC3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511857
Phase Preclinical
Structure Type MOL
InChI Key SHEZXZSIBXLQMP-KESTWPANSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
3.94
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N3O
MW 351.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.38

Activity Summary

Ki 5 meas. best 10.55
EC50 2 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 10.55 10.55 0.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 9.49 9.295 0.3 2
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase
CHEMBL5525
 Ki 7.79 7.79 16.2 1
Unchecked
CHEMBL612545
 Ki 7.66 7.66 21.9 1
PC-3
CHEMBL390
 Ki 7.64 7.64 23.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.61 7.61 24.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.028 nM 10.55 Agonist activity at human 5-HT1A receptor expressed in human HeLa cell membranes... 26081758
5-hydroxytryptamine receptor 1A EC50 = 0.3236 nM 9.49 Agonist activity at human 5-HT1A receptor expressed in CHO cells after 90 mins b... 26081758
5-hydroxytryptamine receptor 1A EC50 = 0.7943 nM 9.1 Agonist activity at human 5-HT1A receptor expressed in CHO cells assessed as inh... 26081758
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase Ki = 16.2 nM 7.79 Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane 19053780
Unchecked Ki = 21.9 nM 7.66 Displacement of [3H]-DTG from sigma 2-type opioid receptor in rat liver membrane... 19053780
PC-3 Ki = 23.0 nM 7.64 Antiproliferative activity against human PC3 cells expressing EBP after 48 hrs b... 19053780
Sigma non-opioid intracellular receptor 1 Ki = 24.8 nM 7.61 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 19053780

Literature References

PubMed DOI Target Context # Activities
26081758 10.1016/j.bmc.2015.05.042 5-hydroxytryptamine receptor 1A 7
19053780 10.1021/jm800965b Unchecked 3
19053780 10.1021/jm800965b PC-3 2
19053780 10.1021/jm800965b Sigma non-opioid intracellular receptor 1 1
19053780 10.1021/jm800965b 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase 1

Data from ChEMBL 36 via Core Engine