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Compound Detail

CHEMBL4853107

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Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4853107
Phase Preclinical
Structure Type MOL
InChI Key BIZMGZSJEDDVNF-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

402.6
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 C20H30N6OS
MW 402.57
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.93

Activity Summary

Ki 6 meas. best 7.14
EC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL1941
 EC50 7.22 7.05 60.3 2
Histamine H2 receptor
CHEMBL1941
 Ki 7.14 7.14 72.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.07 7.07 85.1 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.55 6.55 281.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.3 6.3 501.2 1
D(2) dopamine receptor
CHEMBL217
 EC50 5.96 5.96 1096.5 1
Histamine H1 receptor
CHEMBL231
 Ki 5.78 5.78 1659.6 1
Histamine H3 receptor
CHEMBL264
 Ki 5.49 5.49 3235.9 1
Histamine H4 receptor
CHEMBL3759
 Ki 5.44 5.44 3630.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor EC50 = 60.26 nM 7.22 Agonist activity at human histamine receptor expressed in sf9 insect cell membra... 33548637
Histamine H2 receptor Ki = 72.44 nM 7.14 Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i... 33548637
D(3) dopamine receptor Ki = 85.11 nM 7.07 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 33548637
Histamine H2 receptor EC50 = 131.83 nM 6.88 Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-ex... 33548637
D(3) dopamine receptor EC50 = 281.84 nM 6.55 Agonist activity at human histamine D3 receptor receptor expressed in HEK293T ce... 33548637
D(2) dopamine receptor Ki = 501.19 nM 6.3 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 33548637
D(2) dopamine receptor EC50 = 1096.48 nM 5.96 Agonist activity at human histamine D2L receptor receptor expressed in HEK293T c... 33548637
Histamine H1 receptor Ki = 1659.59 nM 5.78 Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9... 33548637
Histamine H3 receptor Ki = 3235.94 nM 5.49 Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 in... 33548637
Histamine H4 receptor Ki = 3630.78 nM 5.44 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 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