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Compound Detail

CHEMBL5082650

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Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCCC3)ccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082650
Phase Preclinical
Structure Type MOL
InChI Key FDGXVDUYFWJNRM-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.19
ALogP
6
HBA
1
HBD
81.3
PSA (Ų)
0.48
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 C25H26N4O2
MW 414.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.66

Activity Summary

Ki 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.4 8.4 4.0 1
Adenosine receptor A1
CHEMBL226
 Ki 7.95 7.95 11.2 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.36 7.36 43.5 1
Histamine H3 receptor
CHEMBL264
 Ki 7.28 7.28 52.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.82 6.82 150.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.44 6.44 364.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.8 5.8 1586.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 4.01 nM 8.4 Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expresse... 34107215
Adenosine receptor A1 Ki = 11.2 nM 7.95 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 34107215
Adenosine receptor A2b Ki = 43.5 nM 7.36 Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... 34107215
Histamine H3 receptor Ki = 52.0 nM 7.28 Displacement of [3H] N-alpha methylhistamine from human recombinant histamine H3... 34107215
Adenosine receptor A3 Ki = 150.0 nM 6.82 Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse... 34107215
D(3) dopamine receptor Ki = 364.0 nM 6.44 Displacement of [3H]spiperone from human recombinant dopamine D3 receptor expres... 34107215
D(2) dopamine receptor Ki = 1586.0 nM 5.8 Displacement of [3H]spiperone from human recombinant dopamine D2S receptor expre... 34107215

Literature References

PubMed DOI Target Context # Activities
34107215 10.1021/acs.jmedchem.0c00914 Unchecked 21
34107215 10.1021/acs.jmedchem.0c00914 Mus musculus 3
34107215 10.1021/acs.jmedchem.0c00914 Adenosine receptor A2a 2
34107215 10.1021/acs.jmedchem.0c00914 Adenosine receptors; A1 & A3 1
34107215 10.1021/acs.jmedchem.0c00914 Adenosine receptor A1 1
34107215 10.1021/acs.jmedchem.0c00914 ADMET 1
34107215 10.1021/acs.jmedchem.0c00914 Rattus norvegicus 1
34107215 10.1021/acs.jmedchem.0c00914 Amine oxidase [flavin-containing] B 1
34107215 10.1021/acs.jmedchem.0c00914 Amine oxidase [flavin-containing] A 1
34107215 10.1021/acs.jmedchem.0c00914 D(3) dopamine receptor 1
34107215 10.1021/acs.jmedchem.0c00914 D(2) dopamine receptor 1
34107215 10.1021/acs.jmedchem.0c00914 D(1B) dopamine receptor 1
34107215 10.1021/acs.jmedchem.0c00914 Histamine H4 receptor 1
34107215 10.1021/acs.jmedchem.0c00914 Histamine H1 receptor 1
34107215 10.1021/acs.jmedchem.0c00914 Histamine H3 receptor 1
34107215 10.1021/acs.jmedchem.0c00914 Adenosine receptor A3 1
34107215 10.1021/acs.jmedchem.0c00914 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine