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Compound Detail

CHEMBL284374

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CC(C)(C)OC(=O)NCCCC(=O)NCCSCc1csc(C=C(N)N)n1

Basic Information

ChEMBL ID CHEMBL284374
Phase Preclinical
Structure Type MOL
InChI Key VDSCHGVMFSGYPD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.6
MW (Da)
2.01
ALogP
8
HBA
4
HBD
132.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H29N5O3S2
MW 415.59
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.52

Activity Summary

Kd 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL4654
Kd 7.3 7.3 50.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor Kd = 50.12 nM 7.3 Antagonistic activity by inhibition histamine H2 receptor from rats. -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(96)00249-1 Histamine H2 receptor 1

Data from ChEMBL 36 via Core Engine