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Compound Detail

CHEMBL478091

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CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@@H](C=O)C(C=O)=CC[C@H]4[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL478091
Phase Preclinical
Structure Type MOL
InChI Key RZKMKRDUWZVLSO-DSJLVYBMSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

386.6
MW (Da)
4.97
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H38O3
MW 386.58
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 3.11

Activity Summary

IC50 10 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phospholipase A2
CHEMBL3885667
 IC50 6.7 6.7 200.0 1
Vero
CHEMBL391
 IC50 4.71 4.71 19400.0 1
BT-549
CHEMBL614072
 IC50 4.71 4.71 19400.0 1
Staphylococcus aureus
CHEMBL352
 IC50 4.66 4.66 22000.0 1
HepG2
CHEMBL395
 IC50 4.63 4.63 23400.0 1
SK-MEL
CHEMBL614914
 IC50 4.58 4.58 26400.0 1
HCT-116
CHEMBL394
 IC50 4.57 4.57 27100.0 1
SK-OV-3
CHEMBL614925
 IC50 4.51 4.51 31000.0 1
MCF7
CHEMBL387
 IC50 4.44 4.44 36000.0 1
Mycobacterium intracellulare
CHEMBL612640
 IC50 4.41 4.41 38800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phospholipase A2 IC50 = 200.0 nM 6.7 Inhibition of bee venom PLA2 1294693
BT-549 IC50 = 19400.0 nM 4.71 Cytotoxicity against human BT549 cells after 48 hrs by Neutral red assay 19658408
Vero IC50 = 19400.0 nM 4.71 Cytotoxicity against african green monkey Vero cells after 48 hrs by Neutral red... 19658408
Staphylococcus aureus IC50 = 22000.0 nM 4.66 Antimicrobial activity against methicillin resistant Staphylococcus aureus ATCC ... 19658408
HepG2 IC50 = 23400.0 nM 4.63 Anticancer activity against human HepG2 cells assessed as inhibition of cell gro... 33940466
SK-MEL IC50 = 26400.0 nM 4.58 Cytotoxicity against human SK-MEL cells after 48 hrs by Neutral red assay 19658408
HCT-116 IC50 = 27100.0 nM 4.57 Anticancer activity against human HCT-116 cells assessed as inhibition of cell g... 33940466
SK-OV-3 IC50 = 31000.0 nM 4.51 Cytotoxicity against human SKOV3 cells after 48 hrs by Neutral red assay 19658408
MCF7 IC50 = 36000.0 nM 4.44 Anticancer activity against human MCF7 cells assessed as inhibition of cell grow... 33940466
Mycobacterium intracellulare IC50 = 38800.0 nM 4.41 Antimicrobial activity against methicillin resistant Mycobacterium intracellular... 19658408

Literature References

PubMed DOI Target Context # Activities
1294693 10.1021/np50090a001 Phospholipase A2 1
19658408 10.1021/np900326a SK-OV-3 1
19658408 10.1021/np900326a SK-MEL 1
19658408 10.1021/np900326a BT-549 1
19658408 10.1021/np900326a Vero 1
19658408 10.1021/np900326a Staphylococcus aureus 1
19658408 10.1021/np900326a Mycobacterium intracellulare 1
33940466 10.1016/j.ejmech.2021.113491 MCF7 1
33940466 10.1016/j.ejmech.2021.113491 HepG2 1
33940466 10.1016/j.ejmech.2021.113491 HCT-116 1

Data from ChEMBL 36 via Core Engine