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Compound Detail

CHEMBL4741804

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CC1CCC(C(C)C)C(O[C@H]2OC(=O)C(Cl)=C2N2CCN([C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4741804
Phase Preclinical
Structure Type MOL
InChI Key YGYQJTJDJSWLTL-ZXPPWJIMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

623.2
MW (Da)
5.62
ALogP
9
HBA
0
HBD
78.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H51ClN2O7
MW 623.23
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 1.95

Activity Summary

IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 6.28 6.28 520.0 1
L02
CHEMBL4296457
 IC50 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 520.0 nM 6.28 Cytotoxicity against human SMMC-7721 cells assessed as cell viability after 24 h... 33636536
L02 IC50 = 640.0 nM 6.19 Cytotoxicity against human L02 cells assessed as cell viability after 24 hrs by ... 33636536

Literature References

PubMed DOI Target Context # Activities
33636536 10.1016/j.ejmech.2021.113295 SMMC-7721 1
33636536 10.1016/j.ejmech.2021.113295 L02 1

Data from ChEMBL 36 via Core Engine