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Compound Detail

CHEMBL4846638

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Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4846638
Phase Preclinical
Structure Type MOL
InChI Key PMBDKZARCOUAFU-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

380.6
MW (Da)
2.80
ALogP
4
HBA
4
HBD
118.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H32N6OS
MW 380.56
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.71

Activity Summary

Ki 6 meas. best 7.4
EC50 4 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL1941
 EC50 7.66 7.155 21.9 2
Histamine H2 receptor
CHEMBL1941
 Ki 7.4 7.4 39.8 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.36 7.36 43.6 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.58 6.58 263.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.58 6.58 263.0 1
Histamine H4 receptor
CHEMBL3759
 Ki 5.72 5.72 1905.5 1
Histamine H1 receptor
CHEMBL231
 Ki 5.63 5.63 2344.2 1
D(2) dopamine receptor
CHEMBL217
 EC50 5.49 5.49 3235.9 1
Histamine H3 receptor
CHEMBL264
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor EC50 = 21.88 nM 7.66 Agonist activity at human histamine receptor expressed in sf9 insect cell membra... 33548637
Histamine H2 receptor Ki = 39.81 nM 7.4 Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i... 33548637
D(3) dopamine receptor Ki = 43.65 nM 7.36 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 33548637
Histamine H2 receptor EC50 = 223.87 nM 6.65 Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-ex... 33548637
D(3) dopamine receptor EC50 = 263.03 nM 6.58 Agonist activity at human histamine D3 receptor receptor expressed in HEK293T ce... 33548637
D(2) dopamine receptor Ki = 263.03 nM 6.58 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 33548637
Histamine H4 receptor Ki = 1905.46 nM 5.72 Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 ... 33548637
Histamine H1 receptor Ki = 2344.23 nM 5.63 Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9... 33548637
D(2) dopamine receptor EC50 = 3235.94 nM 5.49 Agonist activity at human histamine D2L receptor receptor expressed in HEK293T c... 33548637
Histamine H3 receptor Ki = 10000.0 nM 5.0 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