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Compound Detail

CHEMBL553423

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N=C(NCc1ccc(Cl)c(Cl)c1)SCCCc1c[nH]cn1

Basic Information

ChEMBL ID CHEMBL553423
Phase Preclinical
Structure Type MOL
InChI Key CIIDBUDXODMZQH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)
4.11
ALogP
3
HBA
3
HBD
64.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16Cl2N4S
MW 343.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.97

Activity Summary

Ki 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL3759
Ki 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor Ki = 1.585 nM 8.8 Agonistic activity at histamine H4 receptor 21348462

Literature References

PubMed DOI Target Context # Activities
21348462 10.1021/jm1013488 Histamine H4 receptor 1
21348462 10.1021/jm1013488 Unchecked 1

Data from ChEMBL 36 via Core Engine