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Compound Detail

CHEMBL1077310

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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C\c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1077310
Phase Preclinical
Structure Type MOL
InChI Key MNUNUJQYFJZRHQ-MDQHOGMVSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

618.9
MW (Da)
8.77
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C39H54O6
MW 618.86
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 2.66

Activity Summary

IC50 9 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.05 5.65 900.0 2
HCT-15
CHEMBL612263
 IC50 5.42 5.335 3800.0 2
SK-MEL-2
CHEMBL614917
 IC50 5.17 5.025 6700.0 2
SK-OV-3
CHEMBL614925
 IC50 5.12 5.115 7500.0 2
BV-2
CHEMBL614781
 IC50 4.87 4.87 13400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 900.0 nM 6.05 Cytotoxicity against human A549 cells assessed as inhibition of cell growth by S... 28358502
HCT-15 IC50 = 3800.0 nM 5.42 Cytotoxicity against human HCT15 cells assessed as inhibition of cell growth by ... 28358502
A549 IC50 = 5570.0 nM 5.25 Cytotoxicity against human A549 cells by SRB assay 20176479
HCT-15 IC50 = 5610.0 nM 5.25 Cytotoxicity against human HCT15 cells by SRB assay 20176479
SK-MEL-2 IC50 = 6700.0 nM 5.17 Cytotoxicity against human SK-MEL-2 cells assessed as inhibition of cell growth ... 28358502
SK-OV-3 IC50 = 7500.0 nM 5.12 Cytotoxicity against human SKOV3 cells assessed as inhibition of cell growth by ... 28358502
SK-OV-3 IC50 = 7840.0 nM 5.11 Cytotoxicity against human SKOV3 cells by SRB assay 20176479
SK-MEL-2 IC50 = 13290.0 nM 4.88 Cytotoxicity against human SK-MEL-2 cells by SRB assay 20176479
BV-2 IC50 = 13400.0 nM 4.87 Anti-inflammatory in mouse BV2 cells assessed as inhibition of LPS-induced nitri... 28358502

Literature References

PubMed DOI Target Context # Activities
28358502 10.1021/acs.jnatprod.7b00111 BV-2 2
20176479 10.1016/j.bmcl.2010.01.156 A549 1
20176479 10.1016/j.bmcl.2010.01.156 SK-OV-3 1
20176479 10.1016/j.bmcl.2010.01.156 SK-MEL-2 1
20176479 10.1016/j.bmcl.2010.01.156 HCT-15 1
28358502 10.1021/acs.jnatprod.7b00111 A549 1
28358502 10.1021/acs.jnatprod.7b00111 SK-OV-3 1
28358502 10.1021/acs.jnatprod.7b00111 SK-MEL-2 1
28358502 10.1021/acs.jnatprod.7b00111 HCT-15 1

Data from ChEMBL 36 via Core Engine