Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5597987

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@@H]2O3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597987
Phase Preclinical
Structure Type MOL
InChI Key JUQMLSGOTNKJKI-ZRUFSTJUSA-N
9
Targets
10
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
-0.36
ALogP
4
HBA
1
HBD
70.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20N2O4
MW 268.31
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness -0.09

Activity Summary

IC50 10 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.05 7.025 9.0 2
BEAS-2B
CHEMBL4296403
 IC50 5.46 5.46 3500.0 1
Neuropeptide Y receptor type 4
CHEMBL4877
 IC50 5.3 5.3 5000.0 1
Tissue factor pathway inhibitor 2
CHEMBL6066240
 IC50 5.17 5.17 6700.0 1
A549
CHEMBL392
 IC50 5.06 5.06 8800.0 1
HUVEC
CHEMBL613979
 IC50 5.01 5.01 9700.0 1
HCT-116
CHEMBL394
 IC50 5.0 5.0 10100.0 1
U-87 MG
CHEMBL614247
 IC50 4.59 4.59 25600.0 1
HEK-293T
CHEMBL3706568
 IC50 4.58 4.58 26600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 5.028 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9.0 nM 8.05 Inhibition of bovine PP2A using [32P]-phosphohistone as substrate preincubated f... 39136241
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of PP2A in human U-87 MG cell lysate using RRA(pT)VA as substrate 39136241
BEAS-2B IC50 = 3500.0 nM 5.46 Cytotoxicity against human BEAS-2B incubated for 48 hrs by CCK8 assay 39136241
Neuropeptide Y receptor type 4 IC50 = 5000.0 nM 5.3 Inhibition of MBP-tagged PP1 (16 to 330 residues) (unknown origin) expressed in ... 39136241
Tissue factor pathway inhibitor 2 IC50 = 6700.0 nM 5.17 Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in... 39136241
A549 IC50 = 8800.0 nM 5.06 Cytotoxicity against human A549 cells incubated for 48 hrs by CCK8 assay 39136241
HUVEC IC50 = 9700.0 nM 5.01 Cytotoxicity against HUVECs incubated for 48 hrs by CCK8 assay 39136241
HCT-116 IC50 = 10100.0 nM 5.0 Cytotoxicity against human HCT-116 cells incubated for 48 hrs by CCK8 assay 39136241
U-87 MG IC50 = 25600.0 nM 4.59 Cytotoxicity against human U-87 MG cells incubated for 48 hrs by CCK8 assay 39136241
HEK-293T IC50 = 26600.0 nM 4.58 Cytotoxicity against HEK293T cells incubated for 48 hrs by CCK8 assay 39136241

Literature References

PubMed DOI Target Context # Activities
39136241 10.1021/acs.jmedchem.4c01304 U-87 MG 9
39136241 10.1021/acs.jmedchem.4c01304 No relevant target 7
39136241 10.1021/acs.jmedchem.4c01304 Unchecked 6
39136241 10.1021/acs.jmedchem.4c01304 ADMET 5
39136241 10.1021/acs.jmedchem.4c01304 Tissue factor pathway inhibitor 2 1
39136241 10.1021/acs.jmedchem.4c01304 Neuropeptide Y receptor type 4 1
39136241 10.1021/acs.jmedchem.4c01304 HCT-116 1
39136241 10.1021/acs.jmedchem.4c01304 A549 1
39136241 10.1021/acs.jmedchem.4c01304 HEK-293T 1
39136241 10.1021/acs.jmedchem.4c01304 HUVEC 1
39136241 10.1021/acs.jmedchem.4c01304 BEAS-2B 1
39136241 10.1021/acs.jmedchem.4c01304 Serine/threonine-protein phosphatase 5 1

Data from ChEMBL 36 via Core Engine