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Compound Detail

CHEMBL4288196

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CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCc4ccccc4)CC[C@]3(C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4288196
Phase Preclinical
Structure Type MOL
InChI Key WLHYHKOTQKAMNM-SUNMMQDUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

553.8
MW (Da)
7.97
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.40
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H47NO3
MW 553.79
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 2.31

Activity Summary

IC50 3 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 5.98 5.98 1040.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.97 5.97 1060.0 1
HepG2
CHEMBL395
 IC50 5.45 5.45 3580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 1040.0 nM 5.98 Cytotoxicity in human HuH7 cells assessed as reduction in cell viability incubat... 28754470
Hep 3B2 IC50 = 1060.0 nM 5.97 Cytotoxicity in human Hep3B cells assessed as reduction in cell viability incuba... 28754470
HepG2 IC50 = 3580.0 nM 5.45 Cytotoxicity in human HepG2 cells assessed as reduction in cell viability incuba... 28754470

Literature References

PubMed DOI Target Context # Activities
28754470 10.1016/j.ejmech.2017.07.013 HepG2 1
28754470 10.1016/j.ejmech.2017.07.013 Huh-7 1
28754470 10.1016/j.ejmech.2017.07.013 Hep 3B2 1

Data from ChEMBL 36 via Core Engine