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Compound Detail

CHEMBL4875600

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Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875600
Phase Preclinical
Structure Type MOL
InChI Key FFKSIHLRCNTALR-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
2.48
ALogP
4
HBA
4
HBD
118.4
PSA (Ų)
0.35
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 C17H23FN6OS
MW 378.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.59

Activity Summary

Ki 6 meas. best 8.69
EC50 4 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H2 receptor
CHEMBL1941
 Ki 8.69 8.69 2.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.06 8.06 8.7 1
Histamine H2 receptor
CHEMBL2882
 EC50 7.58 7.58 26.3 1
Histamine H2 receptor
CHEMBL1941
 EC50 7.19 7.19 64.6 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.14 7.14 72.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.5 6.5 316.2 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.23 6.23 588.8 1
Histamine H1 receptor
CHEMBL231
 Ki 5.11 5.11 7762.5 1
Histamine H4 receptor
CHEMBL3759
 Ki 4.88 4.88 13182.6 1
Histamine H3 receptor
CHEMBL264
 Ki 4.41 4.41 38904.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H2 receptor Ki = 2.042 nM 8.69 Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i... 33548637
D(3) dopamine receptor Ki = 8.71 nM 8.06 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 33548637
Histamine H2 receptor EC50 = 26.3 nM 7.58 Agonist activity at guinea pig right atrium histamine H2 receptor assessed as in... 33548637
Histamine H2 receptor EC50 = 64.57 nM 7.19 Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-ex... 33548637
D(3) dopamine receptor EC50 = 72.44 nM 7.14 Agonist activity at human histamine D3 receptor receptor expressed in HEK293T ce... 33548637
D(2) dopamine receptor Ki = 316.23 nM 6.5 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 33548637
D(2) dopamine receptor EC50 = 588.84 nM 6.23 Agonist activity at human histamine D2L receptor receptor expressed in HEK293T c... 33548637
Histamine H1 receptor Ki = 7762.47 nM 5.11 Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9... 33548637
Histamine H4 receptor Ki = 13182.57 nM 4.88 Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 ... 33548637
Histamine H3 receptor Ki = 38904.51 nM 4.41 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 7
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