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Compound Detail

CHEMBL202701

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Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202701
Phase Preclinical
Structure Type MOL
InChI Key DBZQFUNLCALWDY-PNHWDRBUSA-N
10
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
-1.37
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H14N4O4
MW 266.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 1.24

Activity Summary

IC50 10 meas. best 5.7
Ki 5 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.7 5.5333 1995.3 3
HEp-2
CHEMBL614735
 IC50 5.7 5.7 2000.0 1
Adenosylhomocysteinase
CHEMBL2664
 IC50 5.4 5.335 4000.0 2
Adenosine receptor A1
CHEMBL318
 Ki 4.67 4.67 21500.0 1
MGC-803
CHEMBL3706566
 IC50 4.39 4.39 41060.0 1
MCF7
CHEMBL387
 IC50 4.39 4.39 40320.0 1
A549
CHEMBL392
 IC50 4.24 4.24 57370.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 4.22 4.22 59800.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 4.21 4.21 61700.0 1
L02
CHEMBL4296457
 IC50 4.03 4.03 94430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 2000.0 nM 5.7 Compound was evaluated for cytotoxicity against H.Ep.-2 cells, and concentration... 6708054
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Adenosylhomocysteinase IC50 = 4000.0 nM 5.4 Inhibitory activity against S-adenosyl-homocysteine hydrolase 6283083
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Adenosylhomocysteinase IC50 = 5390.0 nM 5.27 Inhibition of SAH hydrolase (unknown origin) 35809817
Adenosine receptor A1 Ki = 21500.0 nM 4.67 Binding affinity to adenosine A1 receptor in rat brain membranes by measuring di... 7707320
MCF7 IC50 = 40320.0 nM 4.39 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition 35809817
MGC-803 IC50 = 41060.0 nM 4.39 Cytotoxicity against human MGC-803 cells assessed as cell growth inhibition 35809817
A549 IC50 = 57370.0 nM 4.24 Cytotoxicity against human A549 cells assessed as cell growth inhibition 35809817
Adenosine receptor A2a Ki = 59800.0 nM 4.22 Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin... 7707320
Adenosine receptor A3 Ki = 61700.0 nM 4.21 Binding affinity determined by displacement of specific binding of [125I]N-(4-am... 7707320
L02 IC50 = 94430.0 nM 4.03 Cytotoxicity against human L02 cells assessed as cell growth inhibition 35809817

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80538-2 E6SM 7
- 10.1016/S0960-894X(01)80538-2 Vero 6
9873575 10.1016/s0960-894x(98)00452-1 ADMET 4
- 10.1016/S0960-894X(01)80538-2 HeLa 4
8411010 10.1021/jm00072a013 E6SM 4
35809817 10.1016/j.bmcl.2022.128880 Adenosylhomocysteinase 3
19734910 10.1038/nchembio.215 Plasmodium falciparum 3
1335077 10.1021/jm00102a010 Coxsackievirus B4 2
6737436 10.1021/jm00373a020 Vesicular stomatitis virus 2
8176708 10.1021/jm00035a010 ADMET 2
1335077 10.1021/jm00102a010 Vesicular stomatitis virus 2
6092635 10.1021/jm00377a007 Human alphaherpesvirus 1 2
6092635 10.1021/jm00377a007 Vaccinia virus 2
6737436 10.1021/jm00373a020 Coxsackievirus B4 2
3941408 10.1021/jm00151a022 Nucleic Acid 1
3941408 10.1021/jm00151a022 EL4 1
3941408 10.1021/jm00151a022 Mus musculus 1
35809817 10.1016/j.bmcl.2022.128880 L02 1
8176708 10.1021/jm00035a010 Vaccinia virus 1
8176708 10.1021/jm00035a010 Human alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine