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Compound Detail

CHEMBL4294878

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CCCCCCCCc1ccc(C(=O)[C@H]2C[C@H](OP(=O)(O)O)CN2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294878
Phase Preclinical
Structure Type MOL
InChI Key YLFKBDYVIAOCIP-CJRXIRLBSA-N
Parent Compound CHEMBL4302602
Active Moiety CHEMBL4302602
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
3.61
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H31ClNO5P
MW 419.89
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.45

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FL5.12
CHEMBL4296414
 IC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FL5.12 IC50 = 12800.0 nM 4.89 Cytotoxicity against mouse FL5.12 cells after 48 hrs by DAPI or propidium iodide... 30292898

Literature References

PubMed DOI Target Context # Activities
30292898 10.1016/j.ejmech.2018.09.043 FL5.12 7

Data from ChEMBL 36 via Core Engine