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Compound Detail

CHEMBL366861

FUMARPROTOCETRARIC ACID
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Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)O)c(O)c(C(=O)O)c(C)c1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366861
Name FUMARPROTOCETRARIC ACID
Phase Preclinical
Structure Type MOL
InChI Key VEGGRTFDFMUBPD-ONEGZZNKSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

472.4
MW (Da)
2.23
ALogP
10
HBA
4
HBD
194.0
PSA (Ų)
0.21
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H16O12
MW 472.36
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 1.46

Activity Summary

IC50 8 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.34 5.288 4600.0 5
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.1 4.935 8000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 4600.0 nM 5.34 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 4600.0 nM 5.34 Inhibition of HIV1 integrase strand transfer activity 11430019
Human immunodeficiency virus type 1 integrase IC50 = 4900.0 nM 5.31 Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 4900.0 nM 5.31 Inhibition of HIV1 integrase 3' processing activity 11430019
Human immunodeficiency virus type 1 integrase IC50 = 7300.0 nM 5.14 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
Cyclin-dependent kinase 2 IC50 = 8000.0 nM 5.1 Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... 36701569
Cyclin-dependent kinase 2 IC50 = 17000.0 nM 4.77 Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CD... 36701569

Literature References

PubMed DOI Target Context # Activities
9083483 10.1021/jm960759e Human immunodeficiency virus type 1 integrase 5
- 10.1016/0305-1978(94)90001-9 Spodoptera littoralis 4
36701569 10.1021/acs.jmedchem.2c01731 Cyclin-dependent kinase 2 3
11430019 10.1021/np0003995 Human immunodeficiency virus type 1 integrase 2
17629329 10.1021/np070145k No relevant target 1
17629329 10.1021/np070145k Unchecked 1
11430019 10.1021/np0003995 Human immunodeficiency virus 1 1
11430019 10.1021/np0003995 ADMET 1

Data from ChEMBL 36 via Core Engine