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Compound Detail

CHEMBL71707

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O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@H](c2c[nH]c4ccc(O)cc24)C3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71707
Phase Preclinical
Structure Type MOL
InChI Key DKMPNHJOVOVCMF-VSHVGKGISA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

552.5
MW (Da)
7.28
ALogP
3
HBA
3
HBD
68.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35Cl2N3O2
MW 552.55
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.37

Activity Summary

Ki 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 2
CHEMBL4015
 Ki 7.4 7.4 39.8 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.3 6.3 501.2 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.0 6.0 1000.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.9 5.9 1258.9 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.7 5.7 1995.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.6 5.6 2511.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 2 Ki = 39.81 nM 7.4 Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B e... 11514164
C-C chemokine receptor type 2 Ki = 40.0 nM 7.4 Binding affinity for C-C chemokine receptor type 2B was determined 11514164
5-hydroxytryptamine receptor 2B Ki = 501.19 nM 6.3 Binding affinity for 5-hydroxytryptamine 2B receptor was determined 11514164
5-hydroxytryptamine receptor 1B Ki = 1000.0 nM 6.0 Binding affinity for 5-hydroxytryptamine 1B receptor was determined 11514164
D(2) dopamine receptor Ki = 1258.93 nM 5.9 Binding affinity relative to indolopiperidine (compound 1) for Dopamine receptor... 11514164
5-hydroxytryptamine receptor 6 Ki = 1995.26 nM 5.7 Binding affinity for 5-hydroxytryptamine 6 receptor was determined 11514164
D(3) dopamine receptor Ki = 2511.89 nM 5.6 Binding affinity relative to indolopiperidine (compound 1) for Dopamine receptor... 11514164
5-hydroxytryptamine receptor 1A Ki = 7943.28 nM 5.1 Binding affinity for 5-hydroxytryptamine 1A receptor was determined 11514164

Literature References

PubMed DOI Target Context # Activities
11514164 10.1016/s0960-894x(01)00397-3 C-C chemokine receptor type 2 3
11514164 10.1016/s0960-894x(01)00397-3 5-hydroxytryptamine receptor 1A 2
11514164 10.1016/s0960-894x(01)00397-3 5-hydroxytryptamine receptor 1B 2
11514164 10.1016/s0960-894x(01)00397-3 5-hydroxytryptamine receptor 1E 2
11514164 10.1016/s0960-894x(01)00397-3 5-hydroxytryptamine receptor 1F 2
11514164 10.1016/s0960-894x(01)00397-3 5-hydroxytryptamine receptor 2A 2
11514164 10.1016/s0960-894x(01)00397-3 5-hydroxytryptamine receptor 2B 2
11514164 10.1016/s0960-894x(01)00397-3 5-hydroxytryptamine receptor 2C 2
11514164 10.1016/s0960-894x(01)00397-3 5-hydroxytryptamine receptor 6 2
11514164 10.1016/s0960-894x(01)00397-3 5-hydroxytryptamine receptor 7 2
11514164 10.1016/s0960-894x(01)00397-3 D(2) dopamine receptor 2
11514164 10.1016/s0960-894x(01)00397-3 D(3) dopamine receptor 2

Data from ChEMBL 36 via Core Engine