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Compound Detail

CHEMBL129530

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O[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129530
Phase Preclinical
Structure Type MOL
InChI Key HPZHSYBCGLDRCT-DHIUTWEWSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.64
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.89
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 C23H29FN2O
MW 368.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

Ki 11 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vesicular acetylcholine transporter
CHEMBL4767
 Ki 9.66 9.585 0.2 4
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.67 7.67 21.6 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.67 7.67 21.6 2
Unchecked
CHEMBL612545
 Ki 7.45 7.45 35.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vesicular acetylcholine transporter Ki = 0.22 nM 9.66 Displacement of [3H]vesamicol from human vesicular acetylcholine transporter exp... 19203271
Vesicular acetylcholine transporter Ki = 0.22 nM 9.66 Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 ... 21732626
Vesicular acetylcholine transporter Ki = 0.22 nM 9.66 Binding affinity to VAChT 22739089
Vesicular acetylcholine transporter Ki = 0.44 nM 9.36 Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles 9397171
Sigma non-opioid intracellular receptor 1 Ki = 21.6 nM 7.67 Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain mem... 19203271
Sigma non-opioid intracellular receptor 1 Ki = 21.6 nM 7.67 Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain me... 21732626
Sigma non-opioid intracellular receptor 1 Ki = 21.6 nM 7.67 Binding affinity to sigma1 receptor 22739089
Unchecked Ki = 35.9 nM 7.45 Displacement of [3H]DTG from sigma2 receptor in rat liver membrane 19203271
Unchecked Ki = 35.9 nM 7.45 Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane homogenates... 21732626
Unchecked Ki = 35.9 nM 7.45 Binding affinity to sigma2 receptor 22739089

Literature References

PubMed DOI Target Context # Activities
19203271 10.1021/jm8012344 Unchecked 3
9397171 10.1021/jm970326r Vesicular acetylcholine transporter 1
18324757 10.1021/jm700961r Unchecked 1
19203271 10.1021/jm8012344 Sigma non-opioid intracellular receptor 1 1
19203271 10.1021/jm8012344 Vesicular acetylcholine transporter 1
21732626 10.1021/jm200203f Sigma non-opioid intracellular receptor 1 1
21732626 10.1021/jm200203f Unchecked 1
21732626 10.1021/jm200203f Vesicular acetylcholine transporter 1
22739089 10.1016/j.bmc.2012.05.045 Vesicular acetylcholine transporter 1
22739089 10.1016/j.bmc.2012.05.045 Sigma non-opioid intracellular receptor 1 1
22739089 10.1016/j.bmc.2012.05.045 Unchecked 1

Data from ChEMBL 36 via Core Engine