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Compound Detail

CHEMBL1234720

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C[C@]1(C(=O)O)[C@@H]2CC[C@@H](O2)[C@@]1(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1234720
Phase Preclinical
Structure Type MOL
InChI Key NMTNUQBORQILRK-XCVPVQRUSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

214.2
MW (Da)
0.73
ALogP
3
HBA
2
HBD
83.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H14O5
MW 214.22
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 1.33

Activity Summary

IC50 5 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.3 6.775 50.0 2
KB 3-1
CHEMBL614590
 IC50 4.1 4.1 79200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50.0 nM 7.3 Inhibition of bovine brain PP2A assessed as dephosphorylation of substrate using... 33454654
Unchecked IC50 = 560.0 nM 6.25 Inhibition of PP1 (unknown origin) 33454654
KB 3-1 IC50 = 79200.0 nM 4.1 Anticancer activity against human KB 3-1 cells assessed as cell growth inhibitio... 33454654

Literature References

PubMed DOI Target Context # Activities
33454654 10.1016/j.bmc.2021.116012 Unchecked 5
33454654 10.1016/j.bmc.2021.116012 ADMET 1
33454654 10.1016/j.bmc.2021.116012 HepG2 1
33454654 10.1016/j.bmc.2021.116012 HL-60 1
33454654 10.1016/j.bmc.2021.116012 KB 3-1 1
33454654 10.1016/j.bmc.2021.116012 Homo sapiens 1

Data from ChEMBL 36 via Core Engine