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Compound Detail

CHEMBL482354

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CC1(C)C2CCC1(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482354
Phase Preclinical
Structure Type MOL
InChI Key NOYGOWYVUFENNY-FNORWQNLSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.87
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H24O4
MW 316.40
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.91

Activity Summary

IC50 10 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.47 5.195 3350.0 2
A549
CHEMBL392
 IC50 4.71 4.71 19500.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.7 4.7 19900.0 1
HeLa
CHEMBL399
 IC50 4.69 4.69 20600.0 1
Bel-7402
CHEMBL614279
 IC50 4.55 4.55 28200.0 1
HepG2
CHEMBL395
 IC50 4.5 4.5 31370.0 1
BeWo
CHEMBL614525
 IC50 4.45 4.45 35860.0 1
SiHa
CHEMBL612542
 IC50 4.13 4.13 73740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3350.0 nM 5.47 Antitumor activity against human HL60 cells assessed as inhibition of cell growt... 25160837
NON-PROTEIN TARGET IC50 = 12030.0 nM 4.92 Antitumor activity against human SGC7901 cells assessed as inhibition of cell gr... 25160837
A549 IC50 = 19500.0 nM 4.71 Cytotoxicity against human A549 cells by MTT assay 18952420
Human immunodeficiency virus type 1 integrase IC50 = 19900.0 nM 4.7 Inhibition of HIV1 integrase by ELISA 18952420
HeLa IC50 = 20600.0 nM 4.69 Antitumor activity against human HeLa cells assessed as inhibition of cell growt... 25160837
Bel-7402 IC50 = 28200.0 nM 4.55 Cytotoxicity against human Bel7402 cells by MTT assay 18952420
HepG2 IC50 = 31370.0 nM 4.5 Antitumor activity against human HepG2 cells assessed as inhibition of cell grow... 25160837
BeWo IC50 = 35860.0 nM 4.45 Antitumor activity against human Bewo cells assessed as inhibition of cell growt... 25160837
SiHa IC50 = 73740.0 nM 4.13 Antitumor activity against human SiHa cells assessed as inhibition of cell growt... 25160837

Literature References

PubMed DOI Target Context # Activities
25160837 10.1016/j.bmcl.2014.08.024 NON-PROTEIN TARGET 2
18952420 10.1016/j.bmcl.2008.10.046 Human immunodeficiency virus type 1 integrase 1
18952420 10.1016/j.bmcl.2008.10.046 Bel-7402 1
18952420 10.1016/j.bmcl.2008.10.046 MCF7 1
18952420 10.1016/j.bmcl.2008.10.046 A549 1
18952420 10.1016/j.bmcl.2008.10.046 NON-PROTEIN TARGET 1
25160837 10.1016/j.bmcl.2014.08.024 SiHa 1
25160837 10.1016/j.bmcl.2014.08.024 HeLa 1
25160837 10.1016/j.bmcl.2014.08.024 BeWo 1
25160837 10.1016/j.bmcl.2014.08.024 HepG2 1

Data from ChEMBL 36 via Core Engine