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Compound Detail

CHEMBL558462

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COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)C[C@H](O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558462
Phase Preclinical
Structure Type MOL
InChI Key AXZVVRJAQSRTQU-LHURNMPVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

544.8
MW (Da)
5.84
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H52O6
MW 544.77
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 3.10

Activity Summary

IC50 3 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.77 5.77 1700.0 1
KB
CHEMBL398
 IC50 5.54 5.54 2900.0 1
MCF7
CHEMBL387
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1700.0 nM 5.77 Cytotoxicity against human HCT116 cells 19572612
KB IC50 = 2900.0 nM 5.54 Cytotoxicity against human KB cells 19572612
MCF7 IC50 = 4600.0 nM 5.34 Cytotoxicity against human MCF7 cells 19572612

Literature References

PubMed DOI Target Context # Activities
19572612 10.1021/np900192r HCT-116 1
19572612 10.1021/np900192r KB 1
19572612 10.1021/np900192r MCF7 1
19572612 10.1021/np900192r Bcl-2-like protein 1 1
19572612 10.1021/np900192r L1210 1

Data from ChEMBL 36 via Core Engine