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Compound Detail

CHEMBL286739

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CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286739
Phase Preclinical
Structure Type MOL
InChI Key FPCPEWCTMNCASH-XEMBYONJSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

325.8
MW (Da)
-0.20
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16ClN5O3
MW 325.76
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.74

Activity Summary

Ki 5 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.65 7.65 22.5 1
Adenosine receptor A1
CHEMBL318
 Ki 6.05 6.05 884.0 1
Unchecked
CHEMBL612545
 Ki 5.65 5.65 2220.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.19 5.19 6470.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 22.5 nM 7.65 Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosin... 11392549
Adenosine receptor A1 Ki = 884.0 nM 6.05 Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 recep... 11392549
Unchecked Ki = 2220.0 nM 5.65 Displacement of [3H]DTG from sigma2 receptor in rat PC12 cells after 90 mins by ... 27933810
5-hydroxytryptamine receptor 2B Ki = 6470.0 nM 5.19 Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes ... 27933810
5-hydroxytryptamine receptor 2C Ki = 6400.0 nM 5.19 Displacement of [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell ... 27933810

Literature References

PubMed DOI Target Context # Activities
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2C 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 1E 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
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A1 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1D 1
27933810 10.1021/acs.jmedchem.6b01183 Unchecked 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1B 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1A 1
26161251 10.1039/C2MD20348K Adenosine receptors; A1 & A3 1
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A3 1
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine