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Compound Detail

CHEMBL4594115

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Cc1ccc2cc(C(C)C)c(O)cc2c1CC[C@H]1OC(C)(C)OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4594115
Phase Preclinical
Structure Type MOL
InChI Key DRASSUPWKKDVOD-OAQYLSRUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
5.84
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.75
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H32O3
MW 356.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.60

Activity Summary

IC50 3 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.63 4.63 23500.0 1
SGC-7901
CHEMBL614909
 IC50 4.48 4.48 33100.0 1
HL-60
CHEMBL383
 IC50 4.31 4.31 49400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 23500.0 nM 4.63 Antiproliferative activity against human A549 cells after 72 hrs by sulforhodami... 30485090
SGC-7901 IC50 = 33100.0 nM 4.48 Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod... 30485090
HL-60 IC50 = 49400.0 nM 4.31 Antiproliferative activity against human HL60 cells after 72 hrs by CCK8 assay 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