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Compound Detail

CHEMBL4553108

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CC(=O)Oc1cc2c(CC[C@@H]3OC(C)(C)OC3(C)C)c(C)ccc2cc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4553108
Phase Preclinical
Structure Type MOL
InChI Key XQGDZPGHSJFNGE-QHCPKHFHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
6.06
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H34O4
MW 398.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.34

Activity Summary

IC50 3 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.8 4.8 16000.0 1
A549
CHEMBL392
 IC50 4.16 4.16 68500.0 1
SGC-7901
CHEMBL614909
 IC50 4.05 4.05 88900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human HL60 cells after 72 hrs by CCK8 assay 30485090
A549 IC50 = 68500.0 nM 4.16 Antiproliferative activity against human A549 cells after 72 hrs by sulforhodami... 30485090
SGC-7901 IC50 = 88900.0 nM 4.05 Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod... 30485090

Literature References

PubMed DOI Target Context # Activities
30485090 10.1021/acs.jnatprod.8b00482 HL-60 1
30485090 10.1021/acs.jnatprod.8b00482 A549 1
30485090 10.1021/acs.jnatprod.8b00482 SGC-7901 1

Data from ChEMBL 36 via Core Engine