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Compound Detail

CHEMBL4848815

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CCC(CNC(=O)/N=C(\N)NCCCc1sc(N)nc1C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848815
Phase Preclinical
Structure Type MOL
InChI Key UGRVOYIHHOLSHQ-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
2.77
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 C19H28N6OS
MW 388.54
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.93

Activity Summary

Ki 6 meas. best 7.19
EC50 4 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL1941
 EC50 7.54 7.055 28.8 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.39 7.39 40.7 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.19 7.19 64.6 1
Histamine H2 receptor
CHEMBL1941
 Ki 7.11 7.11 77.6 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.28 6.28 524.8 1
D(2) dopamine receptor
CHEMBL217
 EC50 5.95 5.95 1122.0 1
Histamine H4 receptor
CHEMBL3759
 Ki 5.17 5.17 6760.8 1
Histamine H1 receptor
CHEMBL231
 Ki 5.1 5.1 7943.3 1
Histamine H3 receptor
CHEMBL264
 Ki 4.78 4.78 16595.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor EC50 = 28.84 nM 7.54 Agonist activity at human histamine receptor expressed in sf9 insect cell membra... 33548637
D(3) dopamine receptor EC50 = 40.74 nM 7.39 Agonist activity at human histamine D3 receptor receptor expressed in HEK293T ce... 33548637
D(3) dopamine receptor Ki = 64.57 nM 7.19 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 33548637
Histamine H2 receptor Ki = 77.62 nM 7.11 Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i... 33548637
Histamine H2 receptor EC50 = 269.15 nM 6.57 Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-ex... 33548637
D(2) dopamine receptor Ki = 524.81 nM 6.28 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 33548637
D(2) dopamine receptor EC50 = 1122.02 nM 5.95 Agonist activity at human histamine D2L receptor receptor expressed in HEK293T c... 33548637
Histamine H4 receptor Ki = 6760.83 nM 5.17 Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 ... 33548637
Histamine H1 receptor Ki = 7943.28 nM 5.1 Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9... 33548637
Histamine H3 receptor Ki = 16595.87 nM 4.78 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