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Compound Detail

CHEMBL4846380

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Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846380
Phase Preclinical
Structure Type MOL
InChI Key MZDWSPIRGJHBII-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
1.93
ALogP
5
HBA
4
HBD
131.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N6O2S
MW 350.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.51

Activity Summary

Ki 6 meas. best 7.76
EC50 4 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL2882
 EC50 8.01 8.01 9.8 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.76 7.76 17.4 1
Histamine H2 receptor
CHEMBL1941
 Ki 7.5 7.5 31.6 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.99 6.99 102.3 1
Histamine H2 receptor
CHEMBL1941
 EC50 6.63 6.63 234.4 1
D(2) dopamine receptor
CHEMBL217
 EC50 5.97 5.97 1071.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.77 5.77 1698.2 1
Histamine H3 receptor
CHEMBL264
 Ki 4.36 4.36 43651.6 1
Histamine H1 receptor
CHEMBL231
 Ki 4.34 4.34 45708.8 1
Histamine H4 receptor
CHEMBL3759
 Ki 4.34 4.34 45708.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor EC50 = 9.772 nM 8.01 Agonist activity at guinea pig right atrium histamine H2 receptor assessed as in... 33548637
D(3) dopamine receptor Ki = 17.38 nM 7.76 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 33548637
Histamine H2 receptor Ki = 31.62 nM 7.5 Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i... 33548637
D(3) dopamine receptor EC50 = 102.33 nM 6.99 Agonist activity at human histamine D3 receptor receptor expressed in HEK293T ce... 33548637
Histamine H2 receptor EC50 = 234.42 nM 6.63 Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-ex... 33548637
D(2) dopamine receptor EC50 = 1071.52 nM 5.97 Agonist activity at human histamine D2L receptor receptor expressed in HEK293T c... 33548637
D(2) dopamine receptor Ki = 1698.24 nM 5.77 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 33548637
Histamine H3 receptor Ki = 43651.58 nM 4.36 Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 in... 33548637
Histamine H1 receptor Ki = 45708.82 nM 4.34 Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9... 33548637
Histamine H4 receptor Ki = 45708.82 nM 4.34 Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 ... 33548637

Literature References

PubMed DOI Target Context # Activities
33548637 10.1016/j.ejmech.2021.113190 Histamine H2 receptor 7
33548637 10.1016/j.ejmech.2021.113190 Unchecked 5
33548637 10.1016/j.ejmech.2021.113190 D(2) dopamine receptor 3
33548637 10.1016/j.ejmech.2021.113190 D(3) dopamine receptor 3
33548637 10.1016/j.ejmech.2021.113190 Histamine H1 receptor 1
33548637 10.1016/j.ejmech.2021.113190 Histamine H3 receptor 1
33548637 10.1016/j.ejmech.2021.113190 Histamine H4 receptor 1

Data from ChEMBL 36 via Core Engine