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Compound Detail

CHEMBL430853

RAMENTACEONE
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Cc1cc(O)c2c(c1)C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL430853
Name RAMENTACEONE
Phase Preclinical
Structure Type MOL
InChI Key OZUSCVSONBBWOR-UHFFFAOYSA-N
12
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

188.2
MW (Da)
1.64
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.67
QED
0
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 C11H8O3
MW 188.18
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 1.43

Activity Summary

IC50 15 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 7.82 7.82 15.1 1
Unchecked
CHEMBL612545
 IC50 6.3 5.0133 500.0 3
Human rhinovirus A protease
CHEMBL2857
 IC50 5.19 5.19 6400.0 1
NFF
CHEMBL614198
 IC50 5.12 5.12 7600.0 1
HL-60
CHEMBL383
 IC50 5.06 5.06 8750.0 1
DU-145
CHEMBL613508
 IC50 4.92 4.92 11900.0 1
PBMC
CHEMBL613107
 IC50 4.74 4.74 18400.0 1
MCF7
CHEMBL387
 IC50 4.57 4.57 27200.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 4.55 4.55 28000.0 1
DNA gyrase subunit A/DNA gyrase subunit B
CHEMBL3430898
 IC50 4.52 4.52 30000.0 1
HeLa
CHEMBL399
 IC50 4.18 4.18 66600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.09 4.09 81400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 15.1 nM 7.82 Antitubercular activity against Mycobacterium tuberculosis H37Rv by BACTEC metho... -
Unchecked IC50 = 500.0 nM 6.3 Antiproliferative activity against mouse NS-1 cells assessed as reduction in cel... 33314932
Human rhinovirus A protease IC50 = 6400.0 nM 5.19 Inhibitory activity against HRV 3Cpro using HPLC assay 11720861
NFF IC50 = 7600.0 nM 5.12 Cytotoxicity against human NFF cells assessed as reduction in cell viability aft... 33314932
HL-60 IC50 = 8750.0 nM 5.06 Cytotoxicity against human HL60 cells after 24 hrs by MTT assay 22250825
DU-145 IC50 = 11900.0 nM 4.92 Cytotoxicity against human DU145 cells assessed as cell survival after 24 hrs by... 25059501
PBMC IC50 = 18400.0 nM 4.74 Cytotoxicity against human PBMC assessed as cell survival after 24 hrs by XTT as... 25059501
MCF7 IC50 = 27200.0 nM 4.57 Cytotoxicity against human MCF7 cells assessed as cell survival after 24 hrs by ... 25059501
Serine/threonine-protein kinase pim-1 IC50 = 28000.0 nM 4.55 Inhibition of recombinant human Pim1 27173800
DNA gyrase subunit A/DNA gyrase subunit B IC50 = 30000.0 nM 4.52 Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as inhibition of DN... 27569197
Unchecked IC50 = 30000.0 nM 4.52 Inhibition of Escherichia coli DNA gyrase assessed as inhibition of DNA supercoi... 27569197
Unchecked IC50 = 60000.0 nM 4.22 Inhibition of Staphylococcus aureus WCUH29 DNA gyrase expressed in Escherichia c... 27569197
HeLa IC50 = 66600.0 nM 4.18 Cytotoxicity against human HeLa cells assessed as cell survival after 24 hrs by ... 25059501
NON-PROTEIN TARGET IC50 = 81400.0 nM 4.09 Cytotoxicity against human SNO cells assessed as cell survival after 24 hrs by X... 25059501

Literature References

PubMed DOI Target Context # Activities
22250825 10.1021/np200247g HL-60 24
17888665 10.1016/j.bmc.2007.08.064 Unchecked 4
15270571 10.1021/np040027m Staphylococcus aureus 2
- 10.1007/s00044-011-9731-0 Mycobacterium tuberculosis 2
22280816 10.1016/j.ejmech.2011.12.029 Mycobacterium tuberculosis 2
22280816 10.1016/j.ejmech.2011.12.029 Unchecked 2
15270571 10.1021/np040027m Aspergillus niger 2
15270571 10.1021/np040027m Saccharomyces cerevisiae 2
15270571 10.1021/np040027m Cryptococcus neoformans 2
15270571 10.1021/np040027m Candida albicans 2
15270571 10.1021/np040027m Mycobacterium avium 2
15270571 10.1021/np040027m Mycolicibacterium smegmatis 2
15270571 10.1021/np040027m Micrococcus luteus 2
27569197 10.1016/j.ejmech.2016.08.034 Unchecked 2
33314932 10.1021/acs.jnatprod.0c00800 Unchecked 2
11720861 10.1016/s0960-894x(01)00648-5 Human rhinovirus A protease 1
33314932 10.1021/acs.jnatprod.0c00800 NFF 1
15270571 10.1021/np040027m KB 1
17888665 10.1016/j.bmc.2007.08.064 Vero 1
17888665 10.1016/j.bmc.2007.08.064 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine