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Compound Detail

CHEMBL26759

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Nc1nc(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 CHEMBL26759
Phase Preclinical
Structure Type MOL
InChI Key ZPRWMVGQJGNLCO-OBPILZPTSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

311.7
MW (Da)
-0.66
ALogP
8
HBA
4
HBD
130.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14ClN5O3
MW 311.73
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.94

Activity Summary

Ki 5 meas. best 7.07
Kd 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.07 7.07 84.7 1
Adenosine receptor A1
CHEMBL318
 Ki 6.56 6.56 273.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Ki 5.92 5.92 1200.0 1
Endoplasmin
CHEMBL1075323
 Ki 5.75 5.75 1800.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.72 5.72 1910.0 1
Endoplasmin
CHEMBL1075323
 Kd 5.05 5.05 9000.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 84.7 nM 7.07 Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosin... 11392549
Adenosine receptor A1 Ki = 273.0 nM 6.56 Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 recep... 11392549
Heat shock protein HSP 90-alpha Ki = 1200.0 nM 5.92 Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs ... 33738064
Endoplasmin Ki = 1800.0 nM 5.75 Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fl... 33738064
Adenosine receptor A2a Ki = 1910.0 nM 5.72 Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membran... 11392549
Endoplasmin Kd = 9000.0 nM 5.05 Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fl... 33738064
Heat shock protein HSP 90-alpha Kd = 20000.0 nM 4.7 Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs ... 33738064

Literature References

PubMed DOI Target Context # Activities
33031923 10.1016/j.bmcl.2020.127599 Unchecked 2
33031923 10.1016/j.bmcl.2020.127599 Vero 76 2
33031923 10.1016/j.bmcl.2020.127599 Enterovirus A71 2
33738064 10.1021/acsmedchemlett.0c00509 Heat shock protein HSP 90-alpha 2
33738064 10.1021/acsmedchemlett.0c00509 Endoplasmin 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 3A 1
33738064 10.1021/acsmedchemlett.0c00509 Unchecked 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 5A 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 2C 1
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A1 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
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1D 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1B 1
27933810 10.1021/acs.jmedchem.6b01183 5-hydroxytryptamine receptor 1A 1
11392549 10.1016/s0960-894x(01)00213-x Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine