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Compound Detail

CHEMBL5200771

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CCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200771
Phase Preclinical
Structure Type MOL
InChI Key XATIGWXDOZQAKL-UHFFFAOYSA-N
Parent Compound CHEMBL5222529
Active Moiety CHEMBL5222529
7
Targets
15
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

327.5
MW (Da)
1.25
ALogP
5
HBA
4
HBD
131.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27F6N7O5S
MW 555.50
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.08

Activity Summary

Kd 7 meas. best 10.83
EC50 5 meas. best 8.64
Ki 3 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Kd 10.83 10.83 0.0 2
D(3) dopamine receptor
CHEMBL234
 Kd 10.59 10.59 0.0 1
Histamine H2 receptor
CHEMBL2882
 EC50 8.64 8.48 2.3 2
Histamine H3 receptor
CHEMBL264
 Kd 8.52 8.52 3.0 1
Histamine H1 receptor
CHEMBL231
 Kd 8.35 8.35 4.5 1
Histamine H2 receptor
CHEMBL1941
 Ki 8.29 8.29 5.1 1
Histamine H2 receptor
CHEMBL1941
 EC50 8.22 7.095 6.0 2
Histamine H2 receptor
CHEMBL1941
 Kd 7.91 7.91 12.2 1
Histamine H4 receptor
CHEMBL3759
 Kd 7.8 7.8 16.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.23 6.23 588.8 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.09 6.09 812.8 1
Histamine H1 receptor
CHEMBL231
 Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Kd = 0.0149 nM 10.83 Displacement of [3H]N-methylspiperone from human D2 long receptor stably express... 34110814
D(2) dopamine receptor Kd = 0.0149 nM 10.83 Displacement of [3H]N-methylspiperone from human D2 long receptor stably express... 34110814
D(3) dopamine receptor Kd = 0.0258 nM 10.59 Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in... 34110814
Histamine H2 receptor EC50 = 2.291 nM 8.64 Agonist activity at guinea pig histamine H2 receptor stably transfected in HEK29... 34110814
Histamine H3 receptor Kd = 3.0 nM 8.52 Displacement of [3H]UR-PI294 from human histamine H3 receptor stably expressed i... 34110814
Histamine H1 receptor Kd = 4.5 nM 8.35 Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse... 34110814
Histamine H2 receptor EC50 = 4.786 nM 8.32 Agonist activity at histamine H2 receptor in spontaneous beating guinea pig righ... 34110814
Histamine H2 receptor Ki = 5.129 nM 8.29 Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... 34110814
Histamine H2 receptor EC50 = 6.026 nM 8.22 Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell... 34110814
Histamine H2 receptor Kd = 12.2 nM 7.91 Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed i... 34110814
Histamine H4 receptor Kd = 16.0 nM 7.8 Displacement of [3H]-histamine from human histamine H4 receptor stably expressed... 34110814
D(3) dopamine receptor Ki = 588.84 nM 6.23 Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in... 34110814
D(3) dopamine receptor EC50 = 812.83 nM 6.09 Agonist activity at human D3 receptor stably expressed in HEK293T cells co-expre... 34110814
Histamine H2 receptor EC50 = 1071.52 nM 5.97 Agonist activity at human histamine H2 receptor stably expressed in HEK293T cell... 34110814
Histamine H1 receptor Ki = 5011.87 nM 5.3 Displacement of [3H] mepyramine from human histamine H1 receptor stably expresse... 34110814

Literature References

PubMed DOI Target Context # Activities
34110814 10.1021/acs.jmedchem.1c00692 Histamine H2 receptor 10
34110814 10.1021/acs.jmedchem.1c00692 Unchecked 5
34110814 10.1021/acs.jmedchem.1c00692 D(2) dopamine receptor 5
34110814 10.1021/acs.jmedchem.1c00692 D(3) dopamine receptor 4
34110814 10.1021/acs.jmedchem.1c00692 Histamine H1 receptor 2
34110814 10.1021/acs.jmedchem.1c00692 Histamine H3 receptor 2
34110814 10.1021/acs.jmedchem.1c00692 Histamine H4 receptor 2

Data from ChEMBL 36 via Core Engine