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Compound Detail

CHEMBL435984

RORIDIN 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@@H]5O[C@H](C/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)O[C@H]5C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435984
Name RORIDIN M
Phase Preclinical
Structure Type MOL
InChI Key DRYUAYDRFAXIBH-DVLKMXNNSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
2.68
ALogP
9
HBA
1
HBD
113.0
PSA (Ų)
0.29
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 C29H36O9
MW 528.60
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 2.86

Activity Summary

IC50 11 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H522
CHEMBL614387
 IC50 7.58 7.58 26.0 1
HCT-116
CHEMBL394
 IC50 7.12 7.12 75.0 1
M14
CHEMBL614317
 IC50 7.12 7.12 75.0 1
MDA-N
CHEMBL614078
 IC50 7.08 7.08 83.0 1
MDA-MB-435
CHEMBL614697
 IC50 6.86 6.86 137.0 1
NCI-H226
CHEMBL614740
 IC50 6.8 6.8 157.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.58 6.58 260.0 1
UACC-62
CHEMBL614610
 IC50 6.39 6.39 409.0 1
HCT-15
CHEMBL612263
 IC50 6.32 6.32 483.0 1
A498
CHEMBL614516
 IC50 6.23 6.23 583.0 1
RXF 393
CHEMBL614886
 IC50 5.66 5.66 2180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H522 IC50 = 26.0 nM 7.58 In vitro antitumor activity against NSCL NCI-H522 tumor cell lines 13678412
HCT-116 IC50 = 75.0 nM 7.12 In vitro antitumor activity against colon HCT116 tumor cell lines 13678412
M14 IC50 = 75.0 nM 7.12 In vitro antitumor activity against melanoma M14 tumor cell lines 13678412
MDA-N IC50 = 83.0 nM 7.08 In vitro antitumor activity against breast MDA-N tumor cell lines 13678412
MDA-MB-435 IC50 = 137.0 nM 6.86 In vitro antitumor activity against breast MDA-MB-435 tumor cell lines 13678412
NCI-H226 IC50 = 157.0 nM 6.8 In vitro antitumor activity against NSCL NCI-H226 tumor cell lines 13678412
SK-MEL-2 IC50 = 260.0 nM 6.58 In vitro antitumor activity against melanoma SK-MEL-2 tumor cell lines 13678412
UACC-62 IC50 = 409.0 nM 6.39 In vitro antitumor activity against melanoma UACC-62 tumor cell lines 13678412
HCT-15 IC50 = 483.0 nM 6.32 In vitro antitumor activity against colon HCT-15 tumor cell lines 13678412
A498 IC50 = 583.0 nM 6.23 In vitro antitumor activity against renal A498 tumor cell lines 13678412
RXF 393 IC50 = 2180.0 nM 5.66 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 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 HCT-116 1
13678412 10.1021/jm030090t NCI-H522 1
13678412 10.1021/jm030090t NCI-H226 1
13678412 10.1021/jm030090t A549 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