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Compound Detail

CHEMBL3758224

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Cc1cc(=O)c(O)cc2c1C[C@H]1CC(C)(C)/C=C/C[C@]3(C)Oc4cc(O)c(=O)cc(C)c4C[C@H]3C[C@H](O)[C@@]1(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3758224
Phase Preclinical
Structure Type MOL
InChI Key BWTQHPFSWXJOGP-YLLNCWMYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

548.7
MW (Da)
4.88
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H40O7
MW 548.68
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 1.98

Activity Summary

IC50 11 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.09 8.09 8.2 1
OVCAR-3
CHEMBL614213
 IC50 8.01 8.01 9.7 1
OVCAR-5
CHEMBL614214
 IC50 7.96 7.96 11.0 1
OVCAR-8
CHEMBL612555
 IC50 7.92 7.92 12.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.9 7.4333 12.5 3
A549
CHEMBL392
 IC50 7.51 7.51 30.6 1
SH-SY5Y
CHEMBL614910
 IC50 7.1 7.1 80.0 1
U-251
CHEMBL615022
 IC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 8.2 nM 8.09 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 26651221
OVCAR-3 IC50 = 9.7 nM 8.01 Cytotoxicity against human OVCAR-3 cells assessed as inhibition of cell growth f... 37643353
OVCAR-5 IC50 = 11.0 nM 7.96 Cytotoxicity against human OVCAR-5 cells assessed as inhibition of cell growth f... 37643353
OVCAR-8 IC50 = 12.0 nM 7.92 Cytotoxicity against human OVCAR-8 cells assessed as inhibition of cell growth f... 37643353
NON-PROTEIN TARGET IC50 = 12.5 nM 7.9 Antiproliferative activity against human T24 cells after 48 hrs by MTT assay 26651221
A549 IC50 = 30.6 nM 7.51 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 26651221
NON-PROTEIN TARGET IC50 = 31.2 nM 7.51 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 26651221
SH-SY5Y IC50 = 80.0 nM 7.1 Antiproliferative activity against human SH-SY5Y cells after 48 hrs by MTT assay 26651221
U-251 IC50 = 100.0 nM 7.0 Antiproliferative activity against human U251 cells after 48 hrs by MTT assay 26651221
NON-PROTEIN TARGET IC50 = 130.0 nM 6.89 Antiproliferative activity against human H4 cells after 48 hrs by MTT assay 26651221
Unchecked IC50 = 170.0 nM 6.77 Cytotoxicity against human FT33 cells assessed as inhibition of cell growth for ... 37643353

Literature References

PubMed DOI Target Context # Activities
37643353 10.1021/acs.jnatprod.3c00186 OVCAR-3 12
37643353 10.1021/acs.jnatprod.3c00186 OVCAR-8 9
37643353 10.1021/acs.jnatprod.3c00186 OVCAR-5 7
26651221 10.1021/acs.jnatprod.5b00969 NON-PROTEIN TARGET 3
37643353 10.1021/acs.jnatprod.3c00186 ADMET 2
37643353 10.1021/acs.jnatprod.3c00186 HeLa 2
37643353 10.1021/acs.jnatprod.3c00186 HT-1080 2
26651221 10.1021/acs.jnatprod.5b00969 SH-SY5Y 1
26651221 10.1021/acs.jnatprod.5b00969 U-251 1
26651221 10.1021/acs.jnatprod.5b00969 HeLa 1
26651221 10.1021/acs.jnatprod.5b00969 A549 1
37643353 10.1021/acs.jnatprod.3c00186 Unchecked 1

Data from ChEMBL 36 via Core Engine