Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL334648

RORIDIN A
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](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 CHEMBL334648
Name RORIDIN A
Phase Preclinical
Structure Type MOL
InChI Key NSFWWJIQIKBZMJ-PAGWOCKZSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
2.39
ALogP
9
HBA
2
HBD
124.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H40O9
MW 532.63
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.26

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RXF 393
CHEMBL614886
 IC50 8.7 8.7 2.0 1
MDA-N
CHEMBL614078
 IC50 8.52 8.52 3.0 1
COLO 205
CHEMBL614561
 IC50 8.52 8.52 3.0 1
NCI-H226
CHEMBL614740
 IC50 8.52 8.52 3.0 1
SK-MEL-2
CHEMBL614917
 IC50 8.52 8.52 3.0 1
UACC-62
CHEMBL614610
 IC50 8.3 8.3 5.0 1
MDA-MB-435
CHEMBL614697
 IC50 8.22 8.22 6.0 1
K562
CHEMBL385
 IC50 8.15 8.15 7.1 1
786-0
CHEMBL613102
 IC50 7.4 7.4 40.0 1
SW 1116
CHEMBL614942
 IC50 6.68 6.68 210.0 1
A498
CHEMBL614516
 IC50 6.5 6.5 316.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RXF 393 IC50 = 2.0 nM 8.7 In vitro antitumor activity against renal RXF 393 tumor cell lines 13678412
NCI-H226 IC50 = 3.0 nM 8.52 In vitro antitumor activity against NSCL NCI-H226 tumor cell lines 13678412
COLO 205 IC50 = 3.0 nM 8.52 In vitro antitumor activity against colon COLO 205 tumor cell lines 13678412
SK-MEL-2 IC50 = 3.0 nM 8.52 In vitro antitumor activity against melanoma SK-MEL-2 tumor cell lines 13678412
MDA-N IC50 = 3.0 nM 8.52 In vitro antitumor activity against breast MDA-N tumor cell lines 13678412
UACC-62 IC50 = 5.0 nM 8.3 In vitro antitumor activity against melanoma UACC-62 tumor cell lines 13678412
MDA-MB-435 IC50 = 6.0 nM 8.22 In vitro antitumor activity against breast MDA-MB-435 tumor cell lines 13678412
K562 IC50 = 7.1 nM 8.15 Cytotoxicity against human K562 cells by disk diffusion soft agar colony formati... 31117520
786-0 IC50 = 40.0 nM 7.4 In vitro antitumor activity against renal 786-0 tumor cell lines 13678412
SW 1116 IC50 = 210.0 nM 6.68 Cytotoxicity against human SW1116 cells by disk diffusion soft agar colony forma... 31117520
A498 IC50 = 316.0 nM 6.5 In vitro antitumor activity against renal A498 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
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 A498 1
13678412 10.1021/jm030090t 786-0 1
31117520 10.1021/acs.jnatprod.8b01034 SW 1116 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 L1210 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 A549 1
13678412 10.1021/jm030090t MOLT-4 1
13678412 10.1021/jm030090t HL-60 1
13678412 10.1021/jm030090t CCRF-CEM 1

Data from ChEMBL 36 via Core Engine