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Compound Detail

CHEMBL12344

DIMAPRIT
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CN(C)CCCSC(=N)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12344
Name DIMAPRIT
Phase Preclinical
Structure Type MOL
InChI Key OLHQOJYVQUNWPL-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

161.3
MW (Da)
0.56
ALogP
3
HBA
2
HBD
53.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H15N3S
MW 161.27
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness -0.88

Activity Summary

Ki 5 meas. best 7.32
EC50 3 meas. best 5.8
Kd 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL5076
 Ki 7.32 7.32 47.9 1
Histamine H4 receptor
CHEMBL3759
 Ki 7.05 6.6833 90.0 3
Histamine H4 receptor
CHEMBL3759
 EC50 5.8 5.8 1584.9 1
Cavia porcellus
CHEMBL369
 EC50 5.34 5.16 4600.0 2
Histamine H2 receptor
CHEMBL1941
 Ki 4.6 4.6 25118.9 1
Histamine H2 receptor
CHEMBL2882
 Kd 4.58 4.58 26302.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 47.86 nM 7.32 In vitro binding affinity for histamine H3 receptor was determined in guinea-pig... 10882362
Histamine H4 receptor Ki = 90.0 nM 7.05 Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N... 18459760
Histamine H4 receptor Ki = 316.23 nM 6.5 Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... 21044842
Histamine H4 receptor Ki = 316.23 nM 6.5 Displacement of [3H]histamine from human histamine H4 receptor expressed in huma... -
Histamine H4 receptor EC50 = 1584.89 nM 5.8 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 21044842
Cavia porcellus EC50 = 4600.0 nM 5.34 In vitro chronotropic effect of histamine at 5 ug/mL in guinea pig atrium 2342063
Cavia porcellus EC50 = 10400.0 nM 4.98 In vitro contractile response of histamine at 0.5 ug/mL in guinea pig ileum 2342063
Histamine H2 receptor Ki = 25118.86 nM 4.6 Displacement of [125I]iodoaminopotentidine from human histamine H2 receptor expr... 21044842
Histamine H2 receptor Kd = 26302.68 nM 4.58 Compound is evaluated for histamine H2 receptor agonistic activity in guinea pig... 1507209

Literature References

PubMed DOI Target Context # Activities
2342063 10.1021/jm00168a024 Cavia porcellus 6
1507209 10.1021/jm00095a021 Histamine H2 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Histamine H4 receptor 3
2342063 10.1021/jm00168a024 NON-PROTEIN TARGET 2
2342063 10.1021/jm00168a024 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
10882362 10.1021/jm990952j Histamine H3 receptor 2
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1039/C2MD20212C Histamine H4 receptor 1
21044842 10.1016/j.bmcl.2010.10.041 Histamine H2 receptor 1
18459760 10.1021/jm7014777 Histamine H4 receptor 1
1967317 10.1021/jm00163a001 Rattus norvegicus 1
1967317 10.1021/jm00163a001 Histamine H2 receptor 1
1967317 10.1021/jm00163a001 Histamine H1 receptor 1
2342063 10.1021/jm00168a024 Rattus norvegicus 1
2342063 10.1021/jm00168a024 No relevant target 1

Data from ChEMBL 36 via Core Engine