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Compound Detail

CHEMBL4878215

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N/C(=N\C(=O)NCc1ccccc1)NC1CCc2nc(N)sc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4878215
Phase Preclinical
Structure Type MOL
InChI Key KOIIIBWVKNCMBP-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
1.40
ALogP
4
HBA
4
HBD
118.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N6OS
MW 344.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.15

Activity Summary

Ki 6 meas. best 6.29
EC50 2 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL1941
 EC50 6.67 6.015 213.8 2
Histamine H2 receptor
CHEMBL1941
 Ki 6.29 6.29 512.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.26 6.26 549.5 1
Histamine H1 receptor
CHEMBL231
 Ki 5.92 5.92 1202.3 1
Histamine H3 receptor
CHEMBL264
 Ki 5.48 5.48 3311.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.3 5.3 5011.9 1
Histamine H4 receptor
CHEMBL3759
 Ki 4.52 4.52 30199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor EC50 = 213.8 nM 6.67 Agonist activity at human histamine receptor expressed in sf9 insect cell membra... 33548637
Histamine H2 receptor Ki = 512.86 nM 6.29 Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i... 33548637
D(2) dopamine receptor Ki = 549.54 nM 6.26 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 33548637
Histamine H1 receptor Ki = 1202.26 nM 5.92 Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9... 33548637
Histamine H3 receptor Ki = 3311.31 nM 5.48 Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 in... 33548637
Histamine H2 receptor EC50 = 4365.16 nM 5.36 Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-ex... 33548637
D(3) dopamine receptor Ki = 5011.87 nM 5.3 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 33548637
Histamine H4 receptor Ki = 30199.52 nM 4.52 Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 ... 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 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
33548637 10.1016/j.ejmech.2021.113190 D(2) dopamine receptor 1
33548637 10.1016/j.ejmech.2021.113190 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine