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Compound Detail

CHEMBL4435892

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CC(=O)Oc1cc2c(cc1C(C)C)C(=O)C=C1C(C)(C)CCC[C@@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435892
Phase Preclinical
Structure Type MOL
InChI Key VCDQSMOEBCLDRI-JOCHJYFZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
5.33
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H28O3
MW 340.46
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.89

Activity Summary

IC50 3 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 4.64 4.64 22900.0 1
HL-60
CHEMBL383
 IC50 4.59 4.59 25700.0 1
A549
CHEMBL392
 IC50 4.57 4.57 26900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 22900.0 nM 4.64 Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod... 30485090
HL-60 IC50 = 25700.0 nM 4.59 Antiproliferative activity against human HL60 cells after 72 hrs by CCK8 assay 30485090
A549 IC50 = 26900.0 nM 4.57 Antiproliferative activity against human A549 cells after 72 hrs by sulforhodami... 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