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Compound Detail

CHEMBL4471846

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CCC(C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471846
Phase Preclinical
Structure Type MOL
InChI Key KQHMDIMOYFLIDS-BGHILJIUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
1.53
ALogP
7
HBA
4
HBD
124.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36O7
MW 448.56
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 3.07

Activity Summary

IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.3 7.3 50.0 1
Huh-7
CHEMBL614039
 IC50 4.47 4.47 34200.0 1
A549
CHEMBL392
 IC50 4.36 4.36 43500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 50.0 nM 7.3 Cytotoxicity against human K562 cells after 72 hrs by CCK8 assay 27623549
Huh-7 IC50 = 34200.0 nM 4.47 Cytotoxicity against human HuH7 cells after 72 hrs by CCK8 assay 27623549
A549 IC50 = 43500.0 nM 4.36 Cytotoxicity against human A549 cells after 72 hrs by CCK8 assay 27623549

Literature References

PubMed DOI Target Context # Activities
27623549 10.1016/j.bmcl.2016.09.002 Mycobacterium tuberculosis 1
27623549 10.1016/j.bmcl.2016.09.002 Huh-7 1
27623549 10.1016/j.bmcl.2016.09.002 A549 1
27623549 10.1016/j.bmcl.2016.09.002 K562 1

Data from ChEMBL 36 via Core Engine