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Compound Detail

CHEMBL18785

RU-24969
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COc1ccc2[nH]cc(C3=CCNCC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18785
Name RU-24969
Phase Preclinical
Structure Type MOL
InChI Key KRVMLPUDAOWOGN-UHFFFAOYSA-N
9
Targets
22
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
2.55
ALogP
2
HBA
2
HBD
37.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2O
MW 228.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.12

Activity Summary

Ki 11 meas. best 8.7
IC50 10 meas. best 8.7
EC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 8.7 8.7 2.0 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 8.7 8.46 2.0 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 8.4 8.125 4.0 2
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 8.4 8.4 4.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.3 8.045 5.0 4
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 7.41 7.41 39.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 7.1 7.1 79.0 1
ADMET
CHEMBL612558
 EC50 6.7 6.7 200.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 6.54 6.53 290.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.4 6.4 400.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 6.11 6.0475 780.0 4
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1B IC50 = 2.0 nM 8.7 Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat cortex using ... 2374139
Serotonin 1 (5-HT1) receptor Ki = 2.0 nM 8.7 Evaluated for binding affinity towards rat cortical membranes at 5-hydroxytrypta... 3543362
5-hydroxytryptamine receptor 1A IC50 = 4.0 nM 8.4 Displacement of [3H]-8-OH-DPAT from rat 5HT1A receptor 23542166
5-hydroxytryptamine receptor 1B Ki = 4.0 nM 8.4 Binding affinity (Ki) to rat cortical membranes at 5-HT1B binding site by using ... 3543362
5-hydroxytryptamine receptor 1A Ki = 5.0 nM 8.3 Evaluated for the binding affinity to hippocampus striatal membranes at 5-hydrox... 3543362
5-hydroxytryptamine receptor 1B IC50 = 6.0 nM 8.22 Displacement of [125I]-iodocyanopindolol from rat 5HT1B receptor 23542166
5-hydroxytryptamine receptor 1A Ki = 10.9 nM 7.96 Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radiolig... -
5-hydroxytryptamine receptor 1A Ki = 10.96 nM 7.96 Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as ... 8258822
5-hydroxytryptamine receptor 1A Ki = 10.96 nM 7.96 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
5-hydroxytryptamine receptor 1A IC50 = 14.0 nM 7.85 Displacement of [3H]8-OH-DPAT from rat cortex 5-hydroxytryptamine 1A receptor 2374139
Unchecked IC50 = 20.0 nM 7.7 Displacement of [3H]-5-HT from calf 5HT1D receptor 23542166
5-hydroxytryptamine receptor 1D IC50 = 39.0 nM 7.41 Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1... 2374139
5-hydroxytryptamine receptor 6 IC50 = 79.0 nM 7.1 Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor e... 16055331
ADMET EC50 = 200.0 nM 6.7 Concentration to stimulate the cAMP production in BHK cells 16055331
5-hydroxytryptamine receptor 2C IC50 = 290.0 nM 6.54 Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1... 2374139
5-hydroxytryptamine receptor 2C IC50 = 300.0 nM 6.52 Displacement of [3H]-mesulergine from human 5HT2C receptor 23542166
5-hydroxytryptamine receptor 2C Ki = 400.0 nM 6.4 Evaluated for the binding affinity to porcine choroid plexus at 5-hydroxytryptam... 3543362
Serotonin 2 (5-HT2) receptor Ki = 780.0 nM 6.11 Binding affinity to rat cortical membranes at 5-hydroxytryptamine 2 (5-HT2) rece... 3543362
Serotonin 2 (5-HT2) receptor Ki = 912.0 nM 6.04 Tested for its binding affinity to Tested for its binding affinity to 5-hydroxyt... -
Serotonin 2 (5-HT2) receptor Ki = 912.01 nM 6.04 Binding affinity towards 5-hydroxytryptamine 2 receptor using [3H]-ketanserin as... 8258822

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
3543362 10.1021/jm00384a001 Serotonin 2 (5-HT2) receptor 3
23542166 10.1016/j.ejmech.2013.03.006 Unchecked 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
16055331 10.1016/j.bmcl.2005.06.067 5-hydroxytryptamine receptor 6 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
7658443 10.1021/jm00018a016 5-hydroxytryptamine receptor 1D 2
- 10.1016/0960-894X(95)00534-8 5-hydroxytryptamine receptor 1A 1
16055331 10.1016/j.bmcl.2005.06.067 ADMET 1
7658443 10.1021/jm00018a016 5-hydroxytryptamine receptor 2A 1
8258822 10.1021/jm00077a003 Serotonin 2 (5-HT2) receptor 1
8258822 10.1021/jm00077a003 5-hydroxytryptamine receptor 1A 1
- 10.1016/0960-894X(95)00534-8 Serotonin 2 (5-HT2) receptor 1
3543362 10.1021/jm00384a001 Serotonin 1 (5-HT1) receptor 1
2374139 10.1021/jm00170a007 Serotonin 2 (5-HT2) receptor 1
2374139 10.1021/jm00170a007 5-hydroxytryptamine receptor 1D 1
2374139 10.1021/jm00170a007 5-hydroxytryptamine receptor 2C 1
2374139 10.1021/jm00170a007 5-hydroxytryptamine receptor 1A 1
3543362 10.1021/jm00384a001 5-hydroxytryptamine receptor 2C 1
3543362 10.1021/jm00384a001 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine