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Compound Detail

CHEMBL1235128

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CCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1235128
Phase Preclinical
Structure Type MOL
InChI Key UQGKLARJCHZHSS-QRIDJOKKSA-N
9
Targets
16
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
-1.45
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.53
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 C13H18N6O4
MW 322.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.36

Activity Summary

Ki 13 meas. best 7.92
Kd 2 meas. best 4.8
EC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.92 7.92 12.0 1
2-oxoglutarate receptor 1
CHEMBL2325
 Ki 7.51 7.51 31.0 1
Adenosine receptor A3
CHEMBL256
 Ki 7.36 7.32 44.0 3
Adenosine receptor A2a
CHEMBL251
 Ki 6.68 6.68 210.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.26 6.26 550.0 2
Adenosine receptor A1
CHEMBL318
 Ki 5.91 5.74 1240.0 3
Heat shock protein HSP 90-alpha
CHEMBL3880
 Ki 5.75 5.75 1800.0 1
Endoplasmin
CHEMBL1075323
 Ki 5.5 5.5 3200.0 1
Endoplasmin
CHEMBL1075323
 Kd 4.8 4.8 16000.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 4.54 4.54 29000.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 12.0 nM 7.92 Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cell... 22486652
2-oxoglutarate receptor 1 Ki = 31.0 nM 7.51 Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM ... 11170630
Adenosine receptor A3 Ki = 44.0 nM 7.36 Ability to displace radioligand [125I]AB-MECA from membrane of HEK 293 cells sta... 10212124
Adenosine receptor A3 Ki = 50.0 nM 7.3 Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... 22486652
Adenosine receptor A3 Ki = 50.12 nM 7.3 Inhibition of adenosine A3 receptor (unknown origin) -
Adenosine receptor A2a Ki = 210.0 nM 6.68 Displacement of 3[H]CGS21680 from human A2A adenosine receptor expressed in HEK2... 22486652
Adenosine receptor A2a Ki = 550.0 nM 6.26 Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on r... 10212124
Adenosine receptor A2a Ki = 550.0 nM 6.26 Displacement of 3[H]CGS21680 from rat A2A adenosine receptor expressed in HEK293... 22486652
Adenosine receptor A1 Ki = 1240.0 nM 5.91 Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... 10212124
Adenosine receptor A1 Ki = 1240.0 nM 5.91 Displacement of 3[H]R-PIA from rat A1 adenosine receptor expressed in CHO cells ... 22486652
Heat shock protein HSP 90-alpha Ki = 1800.0 nM 5.75 Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs ... 33738064
Endoplasmin Ki = 3200.0 nM 5.5 Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fl... 33738064
Adenosine receptor A1 Ki = 3960.0 nM 5.4 Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat co... 10212124
Endoplasmin Kd = 16000.0 nM 4.8 Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fl... 33738064
Adenosine receptor A2b EC50 = 29000.0 nM 4.54 Effective concentration for cAMP production in CHO-KI cells stably transfected w... 10212124
Heat shock protein HSP 90-alpha Kd = 29000.0 nM 4.54 Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs ... 33738064

Literature References

PubMed DOI Target Context # Activities
7365748 10.1021/jm00177a021 Canis familiaris 12
22486652 10.1021/jm300095s Adenosine receptor A1 3
7365748 10.1021/jm00177a021 Mus musculus 2
10212124 10.1021/jm9804984 Adenosine receptor A1 2
22486652 10.1021/jm300095s Adenosine receptor A2a 2
33738064 10.1021/acsmedchemlett.0c00509 Endoplasmin 2
33738064 10.1021/acsmedchemlett.0c00509 Heat shock protein HSP 90-alpha 2
11170630 10.1021/jm000150k 2-oxoglutarate receptor 1 1
10212124 10.1021/jm9804984 Unchecked 1
10212124 10.1021/jm9804984 Adenosine receptor A2a 1
10212124 10.1021/jm9804984 Adenosine receptor A3 1
10212124 10.1021/jm9804984 Adenosine receptor A2b 1
22486652 10.1021/jm300095s Adenosine receptor A3 1
22486652 10.1021/jm300095s Unchecked 1
- 10.1039/C5MD00566C Adenosine receptor A3 1
33738064 10.1021/acsmedchemlett.0c00509 Unchecked 1

Data from ChEMBL 36 via Core Engine