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Compound Detail

CHEMBL88402

RS-102,221
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COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88402
Name RS-102,221
Phase Preclinical
Structure Type MOL
InChI Key HZZZZODVDSHQRG-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

612.6
MW (Da)
3.55
ALogP
8
HBA
3
HBD
143.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31F3N4O7S
MW 612.63
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -1.23

Activity Summary

Ki 7 meas. best 9.22
IC50 5 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.22 8.918 0.6 5
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 8.82 8.51 1.5 5
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.5 6.5 316.2 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.2 6.2 631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 0.6 nM 9.22 Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed... 24805037
5-hydroxytryptamine receptor 2C Ki = 0.6 nM 9.22 Displacement of [3H]mesulergine from human 5-HT2C receptor expressed in HEK-293 ... 25557493
5-hydroxytryptamine receptor 2C Ki = 0.91 nM 9.04 Binding affinity to human 5-HT2C receptor by radioligand displacement assay 23466604
5-hydroxytryptamine receptor 2C IC50 = 1.5 nM 8.82 Displacement of [3H]mesuleregine from human recombinant 5-HT2C receptor expresse... 26988801
5-hydroxytryptamine receptor 2C IC50 = 1.5 nM 8.82 Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ... 27876250
5-hydroxytryptamine receptor 2C Ki = 1.995 nM 8.7 Displacement of [3H]mesulergine from human cloned 5-hydroxytryptamine 2C recepto... -
5-hydroxytryptamine receptor 2C IC50 = 2.7 nM 8.57 Binding affinity to human 5-HT2C receptor by radioligand displacement assay 23466604
5-hydroxytryptamine receptor 2C Ki = 3.9 nM 8.41 Displacement of radiolabeled RS 102221 from human 5HT2C receptor 18983139
5-hydroxytryptamine receptor 2C IC50 = 5.5 nM 8.26 Binding affinity to human 5-HT2C receptor by radioligand displacement assay 23582449
5-hydroxytryptamine receptor 2C IC50 = 8.3 nM 8.08 Displacement of radiolabeled RS 102221 from human 5HT2C receptor 18983139
5-hydroxytryptamine receptor 2B Ki = 316.23 nM 6.5 Displacement of [3H]-5-5HT from human cloned 5-hydroxytryptamine 2B receptor exp... -
5-hydroxytryptamine receptor 2A Ki = 630.96 nM 6.2 Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A recepto... -

Literature References

PubMed DOI Target Context # Activities
18983139 10.1021/jm8007618 5-hydroxytryptamine receptor 2C 2
23466604 10.1016/j.ejmech.2013.01.044 5-hydroxytryptamine receptor 2C 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1016/S0960-894X(96)00503-3 5-hydroxytryptamine receptor 2A 1
- 10.1016/S0960-894X(96)00503-3 5-hydroxytryptamine receptor 2B 1
- 10.1016/S0960-894X(96)00503-3 5-hydroxytryptamine receptor 2C 1
23582449 10.1016/j.bmc.2013.03.016 5-hydroxytryptamine receptor 2C 1
24805037 10.1021/jm401895u 5-hydroxytryptamine receptor 2C 1
25557493 10.1016/j.ejmech.2014.12.045 5-hydroxytryptamine receptor 2C 1
26988801 10.1016/j.bmc.2016.03.006 5-hydroxytryptamine receptor 2C 1
27876250 10.1016/j.bmc.2016.11.014 5-hydroxytryptamine receptor 2C 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine