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Compound Detail

CHEMBL483849

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NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483849
Phase Preclinical
Structure Type MOL
InChI Key NOTGFIUVDGNKRI-UUOKFMHZSA-N
7
Targets
574
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.2
MW (Da)
-2.71
ALogP
9
HBA
6
HBD
203.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H15N4O8P
MW 338.21
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.90

Activity Summary

IC50 570 meas. best 5.03
EC50 2 meas. best 4.08
Kd 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.03 5.03 9400.0 1
Fructose-1,6-bisphosphatase 1
CHEMBL3975
 IC50 4.92 4.92 12000.0 2
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 IC50 4.6 4.6 25000.0 1
DU-145
CHEMBL613508
 IC50 4.23 4.23 59000.0 1
Unchecked
CHEMBL612545
 EC50 4.08 4.08 84000.0 1
HuO-3N1
CHEMBL1075475
 IC50 4.05 4.05 89364.7 1
DB
CHEMBL2366331
 IC50 4.04 4.04 91254.2 1
BV-173
CHEMBL2366145
 IC50 4.03 4.03 93837.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9400.0 nM 5.03 Inhibition of rat FBPase 24900234
Fructose-1,6-bisphosphatase 1 IC50 = 12000.0 nM 4.92 Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotome... 19348494
Fructose-1,6-bisphosphatase 1 IC50 = 12000.0 nM 4.92 Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotome... 29055870
Bifunctional purine biosynthesis protein ATIC IC50 = 25000.0 nM 4.6 Inhibitory activity against AICAR formyltransferase 10479275
DU-145 IC50 = 59000.0 nM 4.23 Cytotoxicity against DU145 cells after 72 hrs 17181154
Unchecked EC50 = 84000.0 nM 4.08 Activation of rat AMPK after 15 mins 24900234
HuO-3N1 IC50 = 89364.72 nM 4.05 SANGER: Inhibition of human HuO-3N1 cell growth in a cell viability assay. -
DB IC50 = 91254.2 nM 4.04 SANGER: Inhibition of human DB cell growth in a cell viability assay. -
BV-173 IC50 = 93837.45 nM 4.03 SANGER: Inhibition of human BV-173 cell growth in a cell viability assay. -

Literature References

PubMed DOI Target Context # Activities
26572282 10.1021/acs.jmedchem.5b01566 Molecular identity unknown 7
26572282 10.1021/acs.jmedchem.5b01566 Unchecked 4
17181154 10.1021/jm060836y DU-145 3
17181154 10.1021/jm060836y HeLa 3
19348494 10.1021/jm900078f Fructose-1,6-bisphosphatase 1 3
24900234 10.1021/ml100143q Unchecked 3
2856943 10.1021/jm00379a018 Unchecked 2
17181154 10.1021/jm060836y ADMET 2
17181154 10.1021/jm060836y Unchecked 2
17181154 10.1021/jm060836y Heat shock protein HSP90 2
17181154 10.1021/jm060836y Caspase-3 2
17181154 10.1021/jm060836y Caspase-9 2
20724166 10.1016/j.bmc.2010.07.051 Adenosine 5'-monophosphoramidase HINT1 2
17855357 10.1074/jbc.m706536200 Unchecked 1
- 10.6019/CHEMBL1201861 Daoy 1
- 10.6019/CHEMBL1201861 DSH1 1
29055870 10.1016/j.ejmech.2017.09.029 Fructose-1,6-bisphosphatase 1 1
19049348 10.1021/jm8008713 Unchecked 1
17324932 10.1074/jbc.m607293200 Bifunctional purine biosynthesis protein ATIC 1
10479275 10.1021/jm990323+ Bifunctional purine biosynthesis protein ATIC 1

Data from ChEMBL 36 via Core Engine