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Compound Detail

CHEMBL13790

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N=C(N)NC(=N)Nc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13790
Phase Preclinical
Structure Type MOL
InChI Key DIHXJZHAIHGSAW-UHFFFAOYSA-N
4
Targets
34
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

211.7
MW (Da)
1.17
ALogP
2
HBA
5
HBD
97.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H10ClN5
MW 211.66
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.14

Activity Summary

EC50 29 meas. best 6.1
Ki 4 meas. best 7.77
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 7.77 7.76 17.0 4
5-hydroxytryptamine receptor 3A
CHEMBL4972
 EC50 6.1 5.2607 800.0 27
Serotonin 3 (5-HT3) receptor
CHEMBL2111332
 EC50 5.55 5.55 2800.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 EC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 17.0 nM 7.77 Binding affinity towards 5-hydroxytryptamine 3 receptor 12217367
Serotonin 3 (5-HT3) receptor Ki = 17.0 nM 7.77 Compound was tested for the inhibition of [3H]GR-65630 binding to 5-hydroxytrypt... 8831767
Serotonin 3 (5-HT3) receptor Ki = 18.0 nM 7.75 Binding affinity to 5-HT3 serotonin receptor in NG 108-15 neuroblastoma glioma c... 11412989
Serotonin 3 (5-HT3) receptor Ki = 18.0 nM 7.75 Binding affinity for 5-HT3 receptor of NG108-15 cells using [3H]GR-65630 12643925
5-hydroxytryptamine receptor 3A EC50 = 800.0 nM 6.1 Agonist activity at wild type mouse 5HT3A receptor expressed in Xenopus oocyte b... 19640719
5-hydroxytryptamine receptor 3A EC50 = 1700.0 nM 5.77 Agonist activity at mouse 5HT3A T186A receptor mutant expressed in Xenopus oocyt... 19640719
5-hydroxytryptamine receptor 3A EC50 = 2000.0 nM 5.7 Agonist activity at mouse 5HT3A I190V receptor mutant expressed in Xenopus oocyt... 19640719
5-hydroxytryptamine receptor 3A EC50 = 2200.0 nM 5.66 Agonist activity at mouse 5HT3A T181A receptor mutant expressed in Xenopus oocyt... 19640719
5-hydroxytryptamine receptor 3A EC50 = 2200.0 nM 5.66 Agonist activity at mouse 5HT3A Y153F receptor mutant expressed in Xenopus oocyt... 19640719
5-hydroxytryptamine receptor 3A EC50 = 2200.0 nM 5.66 Selectivity ratio of EC50 for mouse 5HT3A T186A receptor mutant to EC50 for wild... 19640719
5-hydroxytryptamine receptor 3A EC50 = 2300.0 nM 5.64 Agonist activity at mouse 5HT3A Q188A receptor mutant expressed in Xenopus oocyt... 19640719
5-hydroxytryptamine receptor 3A EC50 = 2500.0 nM 5.6 Agonist activity at mouse 5HT3A H185F receptor mutant expressed in Xenopus oocyt... 19640719
5-hydroxytryptamine receptor 3A EC50 = 2500.0 nM 5.6 Selectivity ratio of EC50 for mouse 5HT3A I190V receptor mutant to EC50 for wild... 19640719
5-hydroxytryptamine receptor 3A EC50 = 2800.0 nM 5.55 Selectivity ratio of EC50 for mouse 5HT3A T181A receptor mutant to EC50 for wild... 19640719
5-hydroxytryptamine receptor 3A EC50 = 2800.0 nM 5.55 Selectivity ratio of EC50 for mouse 5HT3A Y153F receptor mutant to EC50 for wild... 19640719
Serotonin 3 (5-HT3) receptor EC50 = 2800.0 nM 5.55 Agonist activity at human 5-HT43AB receptor expressed in Xenopus laevis oocytes 28606760
5-hydroxytryptamine receptor 3A EC50 = 2900.0 nM 5.54 Selectivity ratio of EC50 for mouse 5HT3A Q188A receptor mutant to EC50 for wild... 19640719
5-hydroxytryptamine receptor 3A EC50 = 3200.0 nM 5.5 Selectivity ratio of EC50 for mouse 5HT3A H185F receptor mutant to EC50 for wild... 19640719
5-hydroxytryptamine receptor 3A EC50 = 3800.0 nM 5.42 Agonist activity at human 5-HT43A receptor expressed in Xenopus laevis oocytes 28606760
5-hydroxytryptamine receptor 3A EC50 = 5100.0 nM 5.29 Agonist activity at mouse 5HT3A L184V receptor mutant expressed in Xenopus oocyt... 19640719

Literature References

PubMed DOI Target Context # Activities
19640719 10.1016/j.bmc.2009.07.022 5-hydroxytryptamine receptor 3A 34
12217367 10.1016/s0960-894x(02)00514-0 Serotonin 3 (5-HT3) receptor 3
27823885 10.1016/j.ejmech.2016.10.058 Trace amine-associated receptor 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
8831767 10.1021/jm9603936 Serotonin 3 (5-HT3) receptor 1
8831767 10.1021/jm9603936 Rattus norvegicus 1
8831767 10.1021/jm9603936 Oryctolagus cuniculus 1
12643925 10.1016/s0960-894x(03)00044-1 No relevant target 1
12643925 10.1016/s0960-894x(03)00044-1 Serotonin 3 (5-HT3) receptor 1
11412989 10.1016/s0960-894x(01)00291-8 Serotonin 3 (5-HT3) receptor 1
16982193 10.1016/j.bmcl.2006.08.061 Integrin alpha-V/beta-3 1
27823885 10.1016/j.ejmech.2016.10.058 Trace amine-associated receptor 5 1
28606760 10.1016/j.bmcl.2017.04.073 Serotonin 3 (5-HT3) receptor 1
28606760 10.1016/j.bmcl.2017.04.073 5-hydroxytryptamine receptor 3A 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine