Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4857560

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)CC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857560
Phase Preclinical
Structure Type MOL
InChI Key GOPXEUGGDXDMDT-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.6
MW (Da)
3.19
ALogP
4
HBA
4
HBD
118.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H34N6OS
MW 394.59
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.69

Activity Summary

Ki 6 meas. best 7.15
EC50 4 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL1941
 EC50 7.76 7.14 17.4 2
Histamine H2 receptor
CHEMBL1941
 Ki 7.15 7.15 70.8 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.88 6.88 131.8 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.52 6.52 302.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.32 6.32 478.6 1
D(2) dopamine receptor
CHEMBL217
 EC50 5.77 5.77 1698.2 1
Histamine H4 receptor
CHEMBL3759
 Ki 5.43 5.43 3715.3 1
Histamine H1 receptor
CHEMBL231
 Ki 5.42 5.42 3801.9 1
Histamine H3 receptor
CHEMBL264
 Ki 5.13 5.13 7413.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor EC50 = 17.38 nM 7.76 Agonist activity at human histamine receptor expressed in sf9 insect cell membra... 33548637
Histamine H2 receptor Ki = 70.79 nM 7.15 Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i... 33548637
D(3) dopamine receptor Ki = 131.83 nM 6.88 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 33548637
Histamine H2 receptor EC50 = 302.0 nM 6.52 Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-ex... 33548637
D(3) dopamine receptor EC50 = 302.0 nM 6.52 Agonist activity at human histamine D3 receptor receptor expressed in HEK293T ce... 33548637
D(2) dopamine receptor Ki = 478.63 nM 6.32 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 33548637
D(2) dopamine receptor EC50 = 1698.24 nM 5.77 Agonist activity at human histamine D2L receptor receptor expressed in HEK293T c... 33548637
Histamine H4 receptor Ki = 3715.35 nM 5.43 Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 ... 33548637
Histamine H1 receptor Ki = 3801.89 nM 5.42 Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9... 33548637
Histamine H3 receptor Ki = 7413.1 nM 5.13 Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 in... 33548637

Literature References

PubMed DOI Target Context # Activities
33548637 10.1016/j.ejmech.2021.113190 Histamine H2 receptor 5
33548637 10.1016/j.ejmech.2021.113190 Unchecked 5
33548637 10.1016/j.ejmech.2021.113190 D(2) dopamine receptor 3
33548637 10.1016/j.ejmech.2021.113190 D(3) dopamine receptor 3
33548637 10.1016/j.ejmech.2021.113190 Histamine H1 receptor 1
33548637 10.1016/j.ejmech.2021.113190 Histamine H3 receptor 1
33548637 10.1016/j.ejmech.2021.113190 Histamine H4 receptor 1

Data from ChEMBL 36 via Core Engine