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Compound Detail

CHEMBL2364562

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NC(=O)c1csc([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2364562
Phase Preclinical
Structure Type MOL
InChI Key INQLNSVYIFCUML-YYKMIFDDSA-N
10
Targets
23
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

669.5
MW (Da)
-2.30
ALogP
19
HBA
8
HBD
327.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N7O14P2S
MW 669.46
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 0.75

Activity Summary

Ki 16 meas. best 6.96
IC50 6 meas. best 7.05
Kd 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 IC50 7.05 7.05 90.0 1
Inosine-5'-monophosphate dehydrogenase 1
CHEMBL1822
 Ki 6.96 6.48 110.0 3
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 Ki 6.96 6.5633 110.0 3
Unchecked
CHEMBL612545
 Ki 6.92 6.774 120.0 5
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL3169
 Ki 6.62 6.62 240.0 1
P388
CHEMBL389
 IC50 5.68 5.595 2100.0 2
K562
CHEMBL385
 IC50 5.43 5.43 3700.0 3
Glutamate dehydrogenase 1, mitochondrial
CHEMBL4628
 Ki 5.35 5.35 4500.0 1
L-lactate dehydrogenase B chain
CHEMBL3823
 Ki 4.6 4.6 25200.0 1
Alcohol dehydrogenase
CHEMBL2111372
 Ki 4.58 4.58 26500.0 1
Alcohol dehydrogenase
CHEMBL2111372
 Kd 4.57 4.57 27000.0 1
Malate dehydrogenase, cytoplasmic
CHEMBL4048
 Ki 4.44 4.44 36300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 90.0 nM 7.05 The compound was assayed to determine the inhibitory activity against human Inos... 9258359
Inosine-5'-monophosphate dehydrogenase 1 Ki = 110.0 nM 6.96 Inhibition of human IMPDH1 by Spectrophotometry 21324702
Inosine-5'-monophosphate dehydrogenase 2 Ki = 110.0 nM 6.96 Inhibition of human IMPDH2 by Spectrophotometer 21324702
Unchecked Ki = 120.0 nM 6.92 Inhibition of partially purified preparation of Inosine-5'-monophosphate dehydro... 6133956
Unchecked Ki = 120.0 nM 6.92 Inhibition of inosine monophosphate dehydrogenase (IMPDH) enzyme by Non-competit... 8099976
Unchecked Ki = 130.0 nM 6.89 Uncompetitive Inhibitory activity against Inosine-5'-monophosphate dehydrogenase... 2856943
Inosine-5'-monophosphate dehydrogenase 2 Ki = 240.0 nM 6.62 Compound was tested for inhibitory activity against Inosine-5'-monophosphate deh... 2875185
Unchecked Ki = 240.0 nM 6.62 Noncompetitive inhibitory activity against Inosine-5'-monophosphate dehydrogenas... 2856943
Unchecked Ki = 300.0 nM 6.52 Inhibition of partially purified preparation of Inosine-5'-monophosphate dehydro... 6133956
Inosine-5'-monophosphate dehydrogenase 2 Ki = 430.0 nM 6.37 The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate)... 9572896
Inosine-5'-monophosphate dehydrogenase 2 Ki = 440.0 nM 6.36 The compound was tested for the inhibition towards NMD (Nicotinamide adenine din... 9572896
Inosine-5'-monophosphate dehydrogenase 1 Ki = 470.0 nM 6.33 The compound was tested for the inhibition towards NMD (Nicotinamide adenine din... 9572896
Inosine-5'-monophosphate dehydrogenase 1 Ki = 710.0 nM 6.15 The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate)... 9572896
P388 IC50 = 2100.0 nM 5.68 Cytotoxicity against P388 cells with enzymatically synthesized dinucleotide 6133956
P388 IC50 = 3100.0 nM 5.51 Cytotoxicity against P388 cells with chemically synthesized dinucleotide 6133956
K562 IC50 = 3700.0 nM 5.43 Antiproliferative activity against human K562 cells assessed as release of tiazo... 21324702
K562 IC50 = 3700.0 nM 5.43 Antiproliferative activity against K562 erythroid leukemic cells was determined. 9258359
K562 IC50 = 3700.0 nM 5.43 Tested for inhibition of growth in human erythroleukemia K-562 cells. 9111303
Glutamate dehydrogenase 1, mitochondrial Ki = 4500.0 nM 5.35 In vitro inhibitory activity against bovine liver glutamate dehydrogenase (GDH) 1969483
L-lactate dehydrogenase B chain Ki = 25200.0 nM 4.6 In vitro inhibitory activity against pig heart lactate dehydrogenase (LDH) 1969483

Literature References

PubMed DOI Target Context # Activities
9111303 10.1021/jm960641y K562 6
9258359 10.1021/jm970247f K562 3
6133956 10.1021/jm00360a025 Unchecked 3
6133956 10.1021/jm00360a025 P388 2
11806722 10.1021/jm0104116 K562 2
9572896 10.1021/jm970772e Inosine-5'-monophosphate dehydrogenase 2 2
9572896 10.1021/jm970772e Inosine-5'-monophosphate dehydrogenase 1 2
7707313 10.1021/jm00007a007 Inosine-5'-monophosphate dehydrogenase 2 2
2856943 10.1021/jm00379a018 Unchecked 2
1969483 10.1021/jm00166a007 Alcohol dehydrogenase 2
2875185 10.1021/jm00159a027 Unchecked 2
1969483 10.1021/jm00166a007 Glutamate dehydrogenase 1, mitochondrial 1
1969483 10.1021/jm00166a007 L-lactate dehydrogenase B chain 1
1969483 10.1021/jm00166a007 Malate dehydrogenase, cytoplasmic 1
2856943 10.1021/jm00379a018 P388 1
2952800 10.1021/jm00388a030 Unchecked 1
2875185 10.1021/jm00159a027 Inosine-5'-monophosphate dehydrogenase 2 1
2875185 10.1021/jm00159a027 P388 1
8099976 10.1021/jm00065a008 Unchecked 1
21324702 10.1016/j.bmc.2011.01.042 K562 1

Data from ChEMBL 36 via Core Engine