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Compound Detail

CHEMBL19439

IMETIT
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N=C(N)SCCc1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19439
Name IMETIT
Phase Preclinical
Structure Type MOL
InChI Key PEHSVUKQDJULKE-UHFFFAOYSA-N
5
Targets
28
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

170.2
MW (Da)
0.58
ALogP
3
HBA
3
HBD
78.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H10N4S
MW 170.24
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.56

Activity Summary

Ki 18 meas. best 9.52
EC50 9 meas. best 9.9
IC50 1 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 EC50 9.9 8.945 0.1 4
Histamine H3 receptor
CHEMBL264
 Ki 9.52 8.6167 0.3 12
Histamine H3 receptor
CHEMBL4124
 EC50 9.0 8.775 1.0 2
Histamine H4 receptor
CHEMBL3759
 Ki 8.8 8.368 1.6 5
Histamine H3 receptor
CHEMBL3263
 Ki 8.7 8.7 2.0 1
Histamine H3 receptor
CHEMBL5076
 IC50 8.34 8.34 4.6 1
Histamine H4 receptor
CHEMBL3759
 EC50 7.9 7.6967 12.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor EC50 = 0.1259 nM 9.9 Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells... 21044842
Histamine H3 receptor Ki = 0.3 nM 9.52 Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed ... 30629436
Histamine H3 receptor Ki = 0.57 nM 9.24 Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 ... 20384344
Histamine H3 receptor Ki = 0.7 nM 9.15 Displacement of [125I]iodoproxyfan from human full-length histamine H3 receptor ... 21498080
Histamine H3 receptor EC50 = 1.0 nM 9.0 In vitro intrinsic activity against histamine H3 receptor from synaptosomes of r... 10514298
Histamine H3 receptor Ki = 1.585 nM 8.8 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expr... 21044842
Histamine H3 receptor Ki = 1.585 nM 8.8 Displacement of [3H]N-methylhistamine from SP-FLAG tagged human histamine H3 rec... 37974943
Histamine H3 receptor Ki = 1.585 nM 8.8 Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells a... 22003888
Histamine H4 receptor Ki = 1.6 nM 8.8 Displacement of [3H]histamine from human full-length histamine H4 receptor expre... 21498080
Histamine H3 receptor Ki = 1.585 nM 8.8 Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... 19414267
Histamine H3 receptor EC50 = 1.9 nM 8.72 Inhibition of human Histamine H3 receptor using [3H]N-alpha-methyl histamine 12723960
Histamine H3 receptor Ki = 2.0 nM 8.7 Displacement of 3-([1,1,1-3H]methyl)-2-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)... 19553110
Histamine H3 receptor EC50 = 2.4 nM 8.62 Agonist activity at human recombinant histamine H3 receptor expressed in CHO cel... 20384344
Histamine H3 receptor EC50 = 2.8 nM 8.55 In vitro binding affinity against histamine H3 receptor from synaptosomes of rat... 10514298
Histamine H3 receptor EC50 = 2.9 nM 8.54 Agonist activity at human H3 receptor expressed in CHO cells assessed as increas... 32105981
Histamine H4 receptor Ki = 3.6 nM 8.44 Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N... 18459760
Histamine H3 receptor IC50 = 4.6 nM 8.34 Histamine H3 receptor agonist activity was assessed by the inhibition of the ele... -
Histamine H3 receptor Ki = 5.012 nM 8.3 Binding affinity in Nluc-hH3R assessed in HEK293T cells by NanoBRET binding assa... 34309390
Histamine H3 receptor Ki = 5.012 nM 8.3 Displacement of Clobenpropit-BODIPY-630/650 from Nluc-tagged human histamine H3 ... 37974943
Histamine H3 receptor Ki = 5.754 nM 8.24 Displacement of [3H]UR-MN259 from SP-FLAG tagged human histamine H3 receptor exp... 37974943

Literature References

PubMed DOI Target Context # Activities
12190321 10.1021/jm020910m Histamine H3 receptor 6
10514298 10.1021/jm991068w Histamine H3 receptor 5
37974943 10.1021/acsmedchemlett.3c00413 Histamine H3 receptor 4
21044842 10.1016/j.bmcl.2010.10.041 Histamine H3 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Histamine H4 receptor 3
20384344 10.1021/jm901890s Histamine H3 receptor 3
20384344 10.1021/jm901890s Mus musculus 3
34309390 10.1021/acs.jmedchem.1c01089 Histamine H3 receptor 2
7830269 10.1021/jm00002a008 Histamine H3 receptor 1
19414267 10.1016/j.bmc.2009.04.007 Histamine H4 receptor 1
19414267 10.1016/j.bmc.2009.04.007 Histamine H3 receptor 1
18459760 10.1021/jm7014777 Histamine H4 receptor 1
10197963 10.1021/jm980408v Histamine H3 receptor 1
12723960 10.1021/jm020415q Histamine H3 receptor 1
6120235 10.1021/jm00140a001 Rattus norvegicus 1
- 10.1016/S0960-894X(00)80659-9 Histamine H2 receptor 1
- 10.1016/S0960-894X(00)80659-9 Histamine H1 receptor 1
- 10.1016/S0960-894X(00)80659-9 Histamine H3 receptor 1
15163206 10.1021/jm031141p Histamine H3 receptor 1
15163206 10.1021/jm031141p Cavia porcellus 1

Data from ChEMBL 36 via Core Engine