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Compound Detail

CHEMBL238461

MYCOPHENOLIC HYDROXAMIC ACID
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COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NO)C(=O)OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238461
Name MYCOPHENOLIC HYDROXAMIC ACID
Phase Preclinical
Structure Type MOL
InChI Key XUEGRBSFQYYISJ-RUDMXATFSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.15
ALogP
6
HBA
3
HBD
105.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO6
MW 335.36
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.58

Activity Summary

IC50 7 meas. best 6.46
Ki 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 Ki 7.52 7.52 30.0 1
Inosine-5'-monophosphate dehydrogenase 1
CHEMBL1822
 Ki 7.16 7.16 70.0 1
Inosine-5'-monophosphate dehydrogenase 1
CHEMBL1822
 IC50 6.46 6.46 350.0 1
Inosine-5'-monophosphate dehydrogenase 2
CHEMBL2002
 IC50 6.38 6.38 420.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
HeLa
CHEMBL399
 IC50 5.7 5.7 2000.0 1
K562
CHEMBL385
 IC50 5.68 5.5 2100.0 2
Histone deacetylase
CHEMBL2093865
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase 2 Ki = 30.0 nM 7.52 Inhibition of human IMPDH 2 18038969
Inosine-5'-monophosphate dehydrogenase 1 Ki = 70.0 nM 7.16 Inhibition of human IMPDH 1 18038969
Inosine-5'-monophosphate dehydrogenase 1 IC50 = 350.0 nM 6.46 Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after ... 20934342
Inosine-5'-monophosphate dehydrogenase 2 IC50 = 420.0 nM 6.38 Inhibition of human IMPDH2 expressed in Escherichia coli strain BL21(DE3) after ... 20934342
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of HDAC 20934342
HeLa IC50 = 2000.0 nM 5.7 Antiproliferative activity against human HeLa cells 20934342
K562 IC50 = 2100.0 nM 5.68 Cytotoxicity against human K562 cells after 72 hrs by trypan blue exclusion assa... 20934342
K562 IC50 = 4800.0 nM 5.32 Antiproliferative activity against human K562 cells after 72 hrs by MTS assay 18038969
Histone deacetylase IC50 = 5000.0 nM 5.3 Inhibition of HDAC 18038969

Literature References

PubMed DOI Target Context # Activities
20934342 10.1016/j.bmc.2010.09.004 K562 7
23937979 10.1016/j.bmcl.2013.07.016 K562 3
18038969 10.1021/jm070864w K562 2
20934342 10.1016/j.bmc.2010.09.004 Unchecked 2
20934342 10.1016/j.bmc.2010.09.004 Inosine-5'-monophosphate dehydrogenase 2 2
18038969 10.1021/jm070864w Inosine-5'-monophosphate dehydrogenase 1 1
18038969 10.1021/jm070864w Inosine-5'-monophosphate dehydrogenase 2 1
18038969 10.1021/jm070864w Histone deacetylase 1
20934342 10.1016/j.bmc.2010.09.004 HeLa 1
20934342 10.1016/j.bmc.2010.09.004 ADMET 1
20934342 10.1016/j.bmc.2010.09.004 Inosine-5'-monophosphate dehydrogenase 1 1
23937979 10.1016/j.bmcl.2013.07.016 Histone deacetylase 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine