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Compound Detail

CHEMBL523797

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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523797
Phase Preclinical
Structure Type MOL
InChI Key JDKVLAUQQJFNTK-JHOKLZQASA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
2.66
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17Cl2N5O2
MW 406.27
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.44

Activity Summary

Ki 12 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.97 8.97 1.1 2
Adenosine receptor A1
CHEMBL226
 Ki 5.8 5.6067 1600.0 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.62 5.62 2390.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.49 5.49 3260.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.39 5.39 4100.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.35 5.3467 4510.0 3
Transmembrane domain-containing protein TMIGD3
CHEMBL3712907
 Ki 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1.06 nM 8.97 Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO c... 18752961
Adenosine receptor A3 Ki = 1.06 nM 8.97 Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expre... 19499950
Adenosine receptor A1 Ki = 1600.0 nM 5.8 Displacement of [3H]N6-phenylisopropyladenosine from recombinant human A1AR expr... 27933810
5-hydroxytryptamine receptor 2B Ki = 2390.0 nM 5.62 Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes ... 27933810
Adenosine receptor A1 Ki = 3070.0 nM 5.51 Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells 18752961
Adenosine receptor A1 Ki = 3070.0 nM 5.51 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 19499950
5-hydroxytryptamine receptor 3A Ki = 3260.0 nM 5.49 Displacement of [3H]GR65630 from human 5-HT3 receptor expressed in HEK-T cell me... 27933810
5-hydroxytryptamine receptor 2C Ki = 4100.0 nM 5.39 Displacement of [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell ... 27933810
Adenosine receptor A2a Ki = 4510.0 nM 5.35 Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cel... 18752961
Adenosine receptor A2a Ki = 4510.0 nM 5.35 Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... 19499950
Adenosine receptor A2a Ki = 4520.0 nM 5.34 Displacement of [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxami... 27933810
Transmembrane domain-containing protein TMIGD3 Ki = 4900.0 nM 5.31 Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide f... 27933810

Literature References

PubMed DOI Target Context # Activities
27933810 10.1021/acs.jmedchem.6b01183 Adenosine receptor A2a 2
18752961 10.1016/j.bmc.2008.08.007 Adenosine receptor A3 2
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2C 2
19499950 10.1021/jm900426g Adenosine receptor A3 2
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2B 2
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2A 2
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1B 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 5A 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 3A 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 7 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 6 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 4 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1E 1
18752961 10.1016/j.bmc.2008.08.007 Adenosine receptor A1 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1D 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1A 1
19499950 10.1021/jm900426g Adenosine receptor A1 1
19499950 10.1021/jm900426g Adenosine receptor A2a 1
18752961 10.1016/j.bmc.2008.08.007 Unchecked 1
18752961 10.1016/j.bmc.2008.08.007 Adenosine receptors; A1 & A3 1

Data from ChEMBL 36 via Core Engine