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Compound Detail

CHEMBL431367

ROXINDOLE
🧪 Phase II
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🧪 Phase II
Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431367
Name ROXINDOLE
Phase Phase II
Structure Type MOL
InChI Key HGEYJZMMUGWEOT-UHFFFAOYSA-N

Known Names

Roxindol Roxindole
7
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

346.5
MW (Da)
4.99
ALogP
2
HBA
2
HBD
39.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C23H26N2O
MW 346.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.08

Activity Summary

IC50 5 meas. best 9.1
Ki 5 meas. best 9.4
EC50 1 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.43 9.43 0.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 9.4 9.4 0.4 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 9.1 9.1 0.8 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 9.1 9.1 0.8 1
D(2) dopamine receptor
CHEMBL339
 Ki 9.06 8.3167 0.9 3
D(2) dopamine receptor
CHEMBL339
 IC50 8.25 8.235 5.6 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.62 7.62 24.0 1
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4036.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.37 nM 9.43 Compound was evaluated for effective concentration in vivo for Dopamine receptor... 8759640
D(3) dopamine receptor Ki = 0.4 nM 9.4 Binding affinity against human Dopamine receptor D3 in CHO-K1 cells using [3H]sp... 8759640
5-hydroxytryptamine receptor 1A IC50 = 0.8 nM 9.1 Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed i... 15341483
5-hydroxytryptamine receptor 1A IC50 = 0.8 nM 9.1 Inhibition of 5HT1A receptor 20022748
D(2) dopamine receptor Ki = 0.88 nM 9.06 Evaluated for its ability to displace tritiated receptor ligand in rat striatal ... 1359142
D(2) dopamine receptor IC50 = 5.6 nM 8.25 Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membrane... 15341483
D(2) dopamine receptor IC50 = 5.95 nM 8.22 Compound was evaluated for its ability to displace tritiated receptor ligand in ... 1359142
D(2) dopamine receptor Ki = 9.1 nM 8.04 Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spipero... 8759640
D(2) dopamine receptor Ki = 14.0 nM 7.85 In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by ... 9003524
D(4) dopamine receptor Ki = 24.0 nM 7.62 Binding affinity against human Dopamine receptor D4 in CHO-K1 cells using [3H]sp... 8759640
Unchecked IC50 = 4036.7 nM 5.39 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -

Literature References

PubMed DOI Target Context # Activities
1359142 10.1021/jm00100a006 Rattus norvegicus 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
1359142 10.1021/jm00100a006 D(2) dopamine receptor 4
8759640 10.1021/jm950721m Rattus norvegicus 3
8759640 10.1021/jm950721m D(2) dopamine receptor 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
9003524 10.1021/jm960597m Rattus norvegicus 2
10841799 10.1021/jm990968+ Mus musculus 1
- 10.6019/CHEMBL5441142 Schistosoma mansoni 1
20022748 10.1016/j.bmcl.2009.12.027 5-hydroxytryptamine receptor 1A 1
15341483 10.1021/jm040792y D(2) dopamine receptor 1
15341483 10.1021/jm040792y 5-hydroxytryptamine receptor 1A 1
9003524 10.1021/jm960597m Mus musculus 1
9003524 10.1021/jm960597m D(2) dopamine receptor 1
8759640 10.1021/jm950721m Monkey 1
8759640 10.1021/jm950721m D(4) dopamine receptor 1
8759640 10.1021/jm950721m D(3) dopamine receptor 1
8759640 10.1021/jm950721m D(1A) dopamine receptor 1
8759640 10.1021/jm950721m Mus musculus 1

Data from ChEMBL 36 via Core Engine