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Compound Detail

CHEMBL316081

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Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)sc2ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316081
Phase Preclinical
Structure Type MOL
InChI Key WFMXGGGKNJIUGJ-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

487.1
MW (Da)
4.96
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.44
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 C23H23ClN4O2S2
MW 487.05
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.70

Activity Summary

Ki 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.0 9.0 1.0 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.6 6.6 251.2 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.3 6.3 501.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.1 6.1 794.3 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.7 5.7 1995.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 1.0 nM 9.0 Binding affinity against human 5-hydroxytryptamine 6 receptor 11597412
5-hydroxytryptamine receptor 6 Ki = 1.0 nM 9.0 Binding affinity to human cloned 5-HT6 receptor in HeLa cells using [3H]- LSD as... 11597412
5-hydroxytryptamine receptor 1D Ki = 251.19 nM 6.6 Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells us... 11597412
5-hydroxytryptamine receptor 1B Ki = 501.19 nM 6.3 Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells us... 11597412
5-hydroxytryptamine receptor 1A Ki = 794.33 nM 6.1 Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cell... 11597412
5-hydroxytryptamine receptor 2A Ki = 1000.0 nM 6.0 Binding affinity to human cloned 5-hydroxytryptamine 2A receptor in HEK 293 cell... 11597412
5-hydroxytryptamine receptor 7 Ki = 1995.26 nM 5.7 Binding affinity to human cloned 5-hydroxytryptamine 7 receptor in HEK 293 cells... 11597412

Literature References

PubMed DOI Target Context # Activities
11597412 10.1016/s0960-894x(01)00558-3 5-hydroxytryptamine receptor 6 2
11597412 10.1016/s0960-894x(01)00558-3 Unchecked 1
11597412 10.1016/s0960-894x(01)00558-3 5-hydroxytryptamine receptor 1A 1
11597412 10.1016/s0960-894x(01)00558-3 5-hydroxytryptamine receptor 1B 1
11597412 10.1016/s0960-894x(01)00558-3 5-hydroxytryptamine receptor 1D 1
11597412 10.1016/s0960-894x(01)00558-3 5-hydroxytryptamine receptor 2A 1
11597412 10.1016/s0960-894x(01)00558-3 5-hydroxytryptamine receptor 2B 1
11597412 10.1016/s0960-894x(01)00558-3 5-hydroxytryptamine receptor 2C 1
11597412 10.1016/s0960-894x(01)00558-3 5-hydroxytryptamine receptor 7 1
11597412 10.1016/s0960-894x(01)00558-3 D(2) dopamine receptor 1
11597412 10.1016/s0960-894x(01)00558-3 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine