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Compound Detail

CHEMBL193692

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OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193692
Phase Preclinical
Structure Type MOL
InChI Key TUGMXIURLRAWSS-UMCMBGNQSA-N

Known Names

MRS-3310
9
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

447.5
MW (Da)
1.68
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O4
MW 447.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.45

Activity Summary

Ki 23 meas. best 8.41
EC50 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.41 8.41 3.9 2
Unchecked
CHEMBL612545
 Ki 8.41 8.41 3.9 1
Adenosine receptor A1
CHEMBL318
 Ki 8.17 8.035 6.8 6
Adenosine A2 receptor
CHEMBL2094117
 Ki 7.6 7.6 25.0 4
Adenosine receptor A1
CHEMBL226
 Ki 7.3 7.3 49.9 3
Adenosine receptor A2a
CHEMBL251
 Ki 7.3 6.5425 49.9 4
Adenosine receptor A2a
CHEMBL302
 Ki 7.12 7.12 75.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 6.31 6.31 485.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 6.27 6.27 538.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 3.9 nM 8.41 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 15771421
Adenosine receptor A3 Ki = 3.9 nM 8.41 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Unchecked Ki = 3.9 nM 8.41 Displacement of [125I]-AB-MECA from human A3AR expressed in CHO cells measured a... 33738064
Adenosine receptor A1 Ki = 6.8 nM 8.17 Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of ... 2754691
Adenosine receptor A1 Ki = 6.8 nM 8.17 Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6... 2888894
Adenosine receptor A1 Ki = 6.8 nM 8.17 Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyc... 3385722
Adenosine receptor A1 Ki = 6.8 nM 8.17 Binding affinity towards adenosine A1 receptor on rat whole brain membrane using... 3336027
Adenosine receptor A1 Ki = 6.8 nM 8.17 Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... 1738138
Adenosine A2 receptor Ki = 25.0 nM 7.6 Binding affinity towards adenosine A2 receptor on rat striatal membrane using [3... 3336027
Adenosine A2 receptor Ki = 25.0 nM 7.6 Binding affinity at adenosine A2 receptor from rat striatal membranes by [3H]NEC... 3385722
Adenosine A2 receptor Ki = 25.0 nM 7.6 Binding affinity to A2 adenosine receptor in rat striatal membranes by [3H]NECA ... 2888894
Adenosine A2 receptor Ki = 25.0 nM 7.6 Inhibition of binding of [3H]NECA to adenosine A2 receptor of rat striatal membr... 2754691
Adenosine receptor A1 Ki = 44.0 nM 7.36 Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells a... 22468757
Adenosine receptor A1 Ki = 50.0 nM 7.3 Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... 15771421
Adenosine receptor A2a Ki = 49.9 nM 7.3 Binding affinity to A2A adenosine receptor 22104008
Adenosine receptor A1 Ki = 50.0 nM 7.3 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 22468757
Adenosine receptor A1 Ki = 49.9 nM 7.3 Displacement of [3H]R-PIA from recombinant human A1AR measured after 60 mins by ... 33738064
Adenosine receptor A2a Ki = 75.0 nM 7.12 Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO ce... 22468757
Adenosine receptor A2b EC50 = 485.0 nM 6.31 Agonist activity at recombinant human A2BAR expressed in CHO cells assessed as s... 33738064
Adenosine receptor A2a Ki = 510.0 nM 6.29 Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed ... 15771421

Literature References

PubMed DOI Target Context # Activities
33738064 10.1021/acsmedchemlett.0c00509 MDA-MB-231 4
15771421 10.1021/jm049580r Adenosine receptor A3 3
22468757 10.1021/jm300087j Adenosine receptor A3 3
3012086 10.1021/jm00156a016 Adenosine A2 receptor 3
2888894 10.1021/jm00393a003 Rattus norvegicus 3
22468757 10.1021/jm300087j Adenosine receptor A1 2
2888894 10.1021/jm00393a003 Mus musculus 2
22468757 10.1021/jm300087j Unchecked 2
3336027 10.1021/jm00396a044 Adenosine receptor A1 2
3336027 10.1021/jm00396a044 Adenosine A2 receptor 2
22468757 10.1021/jm300087j Adenosine receptor A2a 2
33738064 10.1021/acsmedchemlett.0c00509 A549 2
3385722 10.1021/jm00402a004 Adenosine receptors; A1 & A2 1
33738064 10.1021/acsmedchemlett.0c00509 Adenosine receptor A2b 1
1738138 10.1021/jm00081a001 Adenosine receptors; A1 & A2 1
3336027 10.1021/jm00396a044 Adenosine receptors; A1 & A2 1
3385722 10.1021/jm00402a004 Adenosine receptor A1 1
2888894 10.1021/jm00393a003 Adenosine A2 receptor 1
2888894 10.1021/jm00393a003 Adenosine receptor A1 1
2754691 10.1021/jm00128a002 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine