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Compound Detail

CHEMBL11388

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CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11388
Phase Preclinical
Structure Type MOL
InChI Key HDCVYYTWHHFQGS-UKRRQHHQSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

245.4
MW (Da)
2.89
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.81
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 C16H23NO
MW 245.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.28

Activity Summary

Ki 10 meas. best 7.77
Kd 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 7.8 7.8 15.8 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.77 7.5975 17.0 4
5-hydroxytryptamine receptor 1A
CHEMBL3737
 Ki 7.26 7.21 55.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.12 7.08 75.0 3
D(2) dopamine receptor
CHEMBL339
 Ki 6.06 6.06 877.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Kd = 15.85 nM 7.8 Binding affinity to 5HT1A receptor 19754201
5-hydroxytryptamine receptor 1A Ki = 17.0 nM 7.77 Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocam... 7731016
5-hydroxytryptamine receptor 1A Ki = 17.0 nM 7.77 Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor s... 8097538
5-hydroxytryptamine receptor 1A Ki = 37.0 nM 7.43 Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor s... 8097538
5-hydroxytryptamine receptor 1A Ki = 38.0 nM 7.42 Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus... 8496900
5-hydroxytryptamine receptor 1A Ki = 55.0 nM 7.26 Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-... 8097538
5-hydroxytryptamine receptor 1A Ki = 70.0 nM 7.16 Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-... 8097538
D(2) dopamine receptor Ki = 75.0 nM 7.12 Compound was tested for agonistic activity against D2 receptor from cloned CHO c... 8496900
D(2) dopamine receptor Ki = 75.0 nM 7.12 Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO... 8097538
D(2) dopamine receptor Ki = 100.0 nM 7.0 Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO... 8097538
D(2) dopamine receptor Ki = 877.0 nM 6.06 Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum 8097538

Literature References

PubMed DOI Target Context # Activities
8097538 10.1021/jm00060a015 Mus musculus 28
8097538 10.1021/jm00060a015 D(2) dopamine receptor 6
8097538 10.1021/jm00060a015 5-hydroxytryptamine receptor 1A 4
8097538 10.1021/jm00060a015 Rattus norvegicus 4
8496900 10.1021/jm00062a001 D(2) dopamine receptor 3
8496900 10.1021/jm00062a001 5-hydroxytryptamine receptor 1A 1
7731016 10.1021/jm00008a008 5-hydroxytryptamine receptor 1A 1
19754201 10.1021/jm901096y 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine