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Compound Detail

CHEMBL136985

VERRUCARIN A
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CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136985
Name VERRUCARIN A
Phase Preclinical
Structure Type MOL
InChI Key NLUGUZJQJYVUHS-IDXDZYHTSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
2.17
ALogP
9
HBA
1
HBD
120.9
PSA (Ų)
0.23
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 C27H34O9
MW 502.56
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 3.03

Activity Summary

IC50 11 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW 1116
CHEMBL614942
 IC50 8.74 8.74 1.8 1
K562
CHEMBL385
 IC50 8.52 8.52 3.0 1
A498
CHEMBL614516
 IC50 8.52 8.52 3.0 1
LNCaP
CHEMBL612518
 IC50 8.48 8.48 3.3 1
MDA-MB-435
CHEMBL614697
 IC50 8.4 8.4 4.0 1
NCI-H226
CHEMBL614740
 IC50 8.4 8.4 4.0 1
UACC-62
CHEMBL614610
 IC50 8.3 8.3 5.0 1
SK-MEL-2
CHEMBL614917
 IC50 8.1 8.1 8.0 1
MDA-N
CHEMBL614078
 IC50 7.09 7.09 82.0 1
MCF7
CHEMBL387
 IC50 5.92 5.92 1200.0 1
HCT-15
CHEMBL612263
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW 1116 IC50 = 1.8 nM 8.74 Cytotoxicity against human SW1116 cells by disk diffusion soft agar colony forma... 31117520
A498 IC50 = 3.0 nM 8.52 In vitro antitumor activity against renal A498 tumor cell lines 13678412
K562 IC50 = 3.0 nM 8.52 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520
LNCaP IC50 = 3.3 nM 8.48 Cytotoxicity against human LNCAP cells 20936874
NCI-H226 IC50 = 4.0 nM 8.4 In vitro antitumor activity against NSCL NCI-H226 tumor cell lines 13678412
MDA-MB-435 IC50 = 4.0 nM 8.4 In vitro antitumor activity against breast MDA-MB-435 tumor cell lines 13678412
UACC-62 IC50 = 5.0 nM 8.3 In vitro antitumor activity against melanoma UACC-62 tumor cell lines 13678412
SK-MEL-2 IC50 = 8.0 nM 8.1 In vitro antitumor activity against melanoma SK-MEL-2 tumor cell lines 13678412
MDA-N IC50 = 82.0 nM 7.09 In vitro antitumor activity against breast MDA-N tumor cell lines 13678412
MCF7 IC50 = 1200.0 nM 5.92 In vitro antitumor activity against breast MCF-7 tumor cell lines 13678412
HCT-15 IC50 = 8100.0 nM 5.09 In vitro antitumor activity against colon HCT-15 tumor cell lines 13678412

Literature References

PubMed DOI Target Context # Activities
13678412 10.1021/jm030090t NON-PROTEIN TARGET 2
7411550 10.1021/jm00183a018 P388 2
18327910 10.1021/np070562x Mus musculus 2
19586689 10.1016/j.ejmech.2009.06.012 NON-PROTEIN TARGET 2
13678412 10.1021/jm030090t MC-38 2
13678412 10.1021/jm030090t HCT-116 1
13678412 10.1021/jm030090t Unchecked 1
13678412 10.1021/jm030090t RXF 393 1
13678412 10.1021/jm030090t A498 1
13678412 10.1021/jm030090t L1210 1
13678412 10.1021/jm030090t SK-MEL-2 1
13678412 10.1021/jm030090t M14 1
13678412 10.1021/jm030090t HCT-15 1
13678412 10.1021/jm030090t NCI-H125 1
13678412 10.1021/jm030090t COLO 205 1
13678412 10.1021/jm030090t NCI-H522 1
31117520 10.1021/acs.jnatprod.8b01034 SW 1116 1
13678412 10.1021/jm030090t A549 1
13678412 10.1021/jm030090t MOLT-4 1
13678412 10.1021/jm030090t HL-60 1

Data from ChEMBL 36 via Core Engine