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Compound Detail

CHEMBL392204

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CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392204
Phase Preclinical
Structure Type MOL
InChI Key JGKVLOVOUVLRSP-DFOYNDKMSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

673.5
MW (Da)
0.89
ALogP
16
HBA
6
HBD
268.1
PSA (Ų)
0.12
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N5O13P2
MW 673.51
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 0.84

Activity Summary

Ki 6 meas. best 7.8
IC50 4 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 1
CHEMBL1822
 Ki 7.8 7.7667 16.0 3
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 Ki 7.42 7.4133 38.0 3
K562
CHEMBL385
 IC50 6.0 6.0 1000.0 2
HT-29
CHEMBL384
 IC50 5.28 5.28 5200.0 1
HeLa
CHEMBL399
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 1 Ki = 16.0 nM 7.8 Inhibition of human IMPDH type 1 17958343
Inosine-5'-monophosphate dehydrogenase 1 Ki = 16.0 nM 7.8 Inhibition of IMPDH1 (unknown origin) 24269162
Inosine-5'-monophosphate dehydrogenase 1 Ki = 20.0 nM 7.7 Inhibition of human IMP dehydrogenase 1 18583139
Inosine-5'-monophosphate dehydrogenase 2 Ki = 38.0 nM 7.42 Inhibition of human IMPDH type 2 17958343
Inosine-5'-monophosphate dehydrogenase 2 Ki = 38.0 nM 7.42 Inhibition of IMPDH2 (unknown origin) 24269162
Inosine-5'-monophosphate dehydrogenase 2 Ki = 40.0 nM 7.4 Inhibition of human IMP dehydrogenase 2 18583139
K562 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human K562 cells after 72 hrs 17958343
K562 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human K562 cells 24269162
HT-29 IC50 = 5200.0 nM 5.28 Antiproliferative activity against human HT-29 cells 24269162
HeLa IC50 = 6700.0 nM 5.17 Antiproliferative activity against human HeLa cells 24269162

Literature References

PubMed DOI Target Context # Activities
17958343 10.1021/jm070568j Unchecked 3
17958343 10.1021/jm070568j Inosine-5'-monophosphate dehydrogenase 1 1
17958343 10.1021/jm070568j Inosine-5'-monophosphate dehydrogenase 2 1
17958343 10.1021/jm070568j K562 1
18583139 10.1016/j.bmc.2008.06.003 Inosine-5'-monophosphate dehydrogenase 1 1
18583139 10.1016/j.bmc.2008.06.003 Inosine-5'-monophosphate dehydrogenase 2 1
20491506 10.1021/jm100424m Unchecked 1
24269162 10.1016/j.bmcl.2013.11.005 HT-29 1
24269162 10.1016/j.bmcl.2013.11.005 HeLa 1
24269162 10.1016/j.bmcl.2013.11.005 K562 1
24269162 10.1016/j.bmcl.2013.11.005 Inosine-5'-monophosphate dehydrogenase 2 1
24269162 10.1016/j.bmcl.2013.11.005 Inosine-5'-monophosphate dehydrogenase 1 1

Data from ChEMBL 36 via Core Engine