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Compound Detail

CHEMBL97596

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O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc2c(Cl)cccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97596
Phase Preclinical
Structure Type MOL
InChI Key XOEZEACRWZTMQK-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

453.0
MW (Da)
4.25
ALogP
5
HBA
2
HBD
74.3
PSA (Ų)
0.48
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 C23H21ClN4O2S
MW 452.97
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.59

Activity Summary

Ki 8 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 1A
CHEMBL214
 Ki 6.8 6.8 158.5 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.7 6.7 199.5 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.2 6.2 631.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.0 6.0 1000.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.6 5.6 2511.9 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.6 5.6 2511.9 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 1A Ki = 158.49 nM 6.8 Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cell... 11597412
5-hydroxytryptamine receptor 1D Ki = 199.53 nM 6.7 Binding affinity to human cloned 5-hydroxytryptamine 1D receptor in CHO cells us... 11597412
5-hydroxytryptamine receptor 1B Ki = 630.96 nM 6.2 Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells us... 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 = 2511.89 nM 5.6 Binding affinity to human cloned 5-hydroxytryptamine 7 receptor in HEK 293 cells... 11597412
D(3) dopamine receptor Ki = 2511.89 nM 5.6 Binding affinity to human cloned Dopamine receptor D3 in CHO cells using [125I]-... 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