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Compound Detail

CHEMBL136396

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

Basic Information

ChEMBL ID CHEMBL136396
Name VERRUCARRIN M
Phase Preclinical
Structure Type MOL
InChI Key SBDCDLYTQBGFRK-LQQQYLKJSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

500.5
MW (Da)
2.09
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 C27H32O9
MW 500.54
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.77

Activity Summary

IC50 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 8.15 8.15 7.0 1
M14
CHEMBL614317
 IC50 8.1 8.1 8.0 1
MDA-N
CHEMBL614078
 IC50 7.85 7.85 14.0 1
MDA-MB-435
CHEMBL614697
 IC50 7.85 7.85 14.0 1
NCI-H226
CHEMBL614740
 IC50 7.48 7.48 33.0 1
SK-MEL-2
CHEMBL614917
 IC50 7.43 7.43 37.0 1
A498
CHEMBL614516
 IC50 7.28 7.28 53.0 1
UACC-62
CHEMBL614610
 IC50 7.24 7.24 57.0 1
HCT-15
CHEMBL612263
 IC50 7.14 7.14 73.0 1
RXF 393
CHEMBL614886
 IC50 7.08 7.08 84.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 7.0 nM 8.15 In vitro antitumor activity against colon COLO 205 tumor cell lines 13678412
M14 IC50 = 8.0 nM 8.1 In vitro antitumor activity against melanoma M14 tumor cell lines 13678412
MDA-MB-435 IC50 = 14.0 nM 7.85 In vitro antitumor activity against breast MDA-MB-435 tumor cell lines 13678412
MDA-N IC50 = 14.0 nM 7.85 In vitro antitumor activity against breast MDA-N tumor cell lines 13678412
NCI-H226 IC50 = 33.0 nM 7.48 In vitro antitumor activity against NSCL NCI-H226 tumor cell lines 13678412
SK-MEL-2 IC50 = 37.0 nM 7.43 In vitro antitumor activity against melanoma SK-MEL-2 tumor cell lines 13678412
A498 IC50 = 53.0 nM 7.28 In vitro antitumor activity against renal A498 tumor cell lines 13678412
UACC-62 IC50 = 57.0 nM 7.24 In vitro antitumor activity against melanoma UACC-62 tumor cell lines 13678412
HCT-15 IC50 = 73.0 nM 7.14 In vitro antitumor activity against colon HCT-15 tumor cell lines 13678412
RXF 393 IC50 = 84.0 nM 7.08 In vitro antitumor activity against renal RXF 393 tumor cell lines 13678412

Literature References

PubMed DOI Target Context # Activities
13678412 10.1021/jm030090t NON-PROTEIN TARGET 2
13678412 10.1021/jm030090t MC-38 2
13678412 10.1021/jm030090t MDA-N 1
13678412 10.1021/jm030090t Unchecked 1
13678412 10.1021/jm030090t MDA-MB-435 1
13678412 10.1021/jm030090t MCF7 1
13678412 10.1021/jm030090t RXF 393 1
13678412 10.1021/jm030090t A498 1
13678412 10.1021/jm030090t 786-0 1
13678412 10.1021/jm030090t UACC-62 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 COLO 205 1
13678412 10.1021/jm030090t NCI-H522 1
13678412 10.1021/jm030090t NCI-H226 1
13678412 10.1021/jm030090t MOLT-4 1
13678412 10.1021/jm030090t HL-60 1
13678412 10.1021/jm030090t CCRF-CEM 1
13678412 10.1021/jm030090t NCI-H125 1

Data from ChEMBL 36 via Core Engine