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Compound Detail

CHEMBL43934

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Clc1ccc(CN/C(=N\C2CCCCC2)SCCCc2c[nH]cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43934
Phase Preclinical
Structure Type MOL
InChI Key DOPOFWDDERLSPU-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

391.0
MW (Da)
5.21
ALogP
3
HBA
2
HBD
53.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27ClN4S
MW 390.98
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.75

Activity Summary

Ki 9 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL4124
 Ki 9.3 9.3 0.5 1
Histamine H3 receptor
CHEMBL264
 Ki 8.98 8.98 1.0 1
Histamine H4 receptor
CHEMBL3759
 Ki 7.9 7.36 12.6 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.5012 nM 9.3 Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in ho... 11356102
Histamine H3 receptor Ki = 1.047 nM 8.98 Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells a... 22003888
Histamine H4 receptor Ki = 12.59 nM 7.9 Displacement of [3H]histamine from human H4 receptor T5.42A mutant expressed in ... 22003888
Histamine H4 receptor Ki = 12.59 nM 7.9 Displacement of [3H]histamine from human H4 receptor T6.55M mutant expressed in ... 22003888
Histamine H4 receptor Ki = 12.59 nM 7.9 Displacement of [3H]histamine from human H4 receptor Q7.42L mutant expressed in ... 22003888
Histamine H4 receptor Ki = 47.86 nM 7.32 Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells a... 22003888
Histamine H4 receptor Ki = 63.1 nM 7.2 Displacement of [3H]histamine from human H4 receptor V3.40A mutant expressed in ... 22003888
Histamine H4 receptor Ki = 158.49 nM 6.8 Displacement of [3H]JNJ7777120 from human H4 receptor E5.46Q mutant expressed in... 22003888
Histamine H4 receptor Ki = 316.23 nM 6.5 Displacement of [3H]histamine from human H4 receptor N4.57Y mutant expressed in ... 22003888

Literature References

PubMed DOI Target Context # Activities
22003888 10.1021/jm201042n Histamine H4 receptor 7
11356102 10.1021/jm001109k Histamine H3 receptor 1
22003888 10.1021/jm201042n Histamine H3 receptor 1
22003888 10.1021/jm201042n Unchecked 1

Data from ChEMBL 36 via Core Engine