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Compound Detail

CHEMBL4867962

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Cc1nc(N)sc1CCCN/C(N)=N/C(=O)N[C@@H](C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867962
Phase Preclinical
Structure Type MOL
InChI Key QTIAXUAWMLBIGP-NSHDSACASA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
2.34
ALogP
4
HBA
4
HBD
118.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N6OS
MW 360.49
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.23

Activity Summary

Ki 6 meas. best 7.61
EC50 3 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL2882
 EC50 7.63 7.63 23.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.61 7.61 24.6 1
Histamine H2 receptor
CHEMBL1941
 Ki 7.29 7.29 51.3 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.64 6.64 229.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.1 6.1 794.3 1
D(2) dopamine receptor
CHEMBL217
 EC50 5.57 5.57 2691.5 1
Histamine H4 receptor
CHEMBL3759
 Ki 4.75 4.75 17782.8 1
Histamine H1 receptor
CHEMBL231
 Ki 4.67 4.67 21379.6 1
Histamine H3 receptor
CHEMBL264
 Ki 4.48 4.48 33113.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor EC50 = 23.44 nM 7.63 Agonist activity at guinea pig right atrium histamine H2 receptor assessed as in... 33548637
D(3) dopamine receptor Ki = 24.55 nM 7.61 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 33548637
Histamine H2 receptor Ki = 51.29 nM 7.29 Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i... 33548637
D(3) dopamine receptor EC50 = 229.09 nM 6.64 Agonist activity at human histamine D3 receptor receptor expressed in HEK293T ce... 33548637
D(2) dopamine receptor Ki = 794.33 nM 6.1 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 33548637
D(2) dopamine receptor EC50 = 2691.53 nM 5.57 Agonist activity at human histamine D2L receptor receptor expressed in HEK293T c... 33548637
Histamine H4 receptor Ki = 17782.79 nM 4.75 Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 ... 33548637
Histamine H1 receptor Ki = 21379.62 nM 4.67 Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9... 33548637
Histamine H3 receptor Ki = 33113.11 nM 4.48 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 6
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