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Compound Detail

CHEMBL4438374

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CCCCCCCCc1ccc([C@H]2CCN[C@@H]2CO)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438374
Phase Preclinical
Structure Type MOL
InChI Key QJRPLIVTEDTSKX-STYNFMPRSA-N
Parent Compound CHEMBL4281431
Active Moiety CHEMBL4281431
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

289.5
MW (Da)
4.03
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H32ClNO
MW 325.92
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.91

Activity Summary

IC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.75 5.75 1800.0 1
FL5.12
CHEMBL4296414
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of protein phosphatase 2A in mouse FL5.12 cells assessed as reduction... 31383588
FL5.12 IC50 = 1900.0 nM 5.72 Cytotoxicity against mouse FL5.12A cells after 48 hrs by DAPI staining-based flo... 27475534

Literature References

PubMed DOI Target Context # Activities
31383588 10.1016/j.bmcl.2019.07.023 Unchecked 3
27475534 10.1016/j.bmc.2016.07.038 FL5.12 3
31383588 10.1016/j.bmcl.2019.07.023 FL5.12 2

Data from ChEMBL 36 via Core Engine