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Compound Detail

CHEMBL512065

OCHRACEOLIDE A
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C=C1C(=O)O[C@@H]2C[C@]3(C)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]3[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512065
Name OCHRACEOLIDE A
Phase Preclinical
Structure Type MOL
InChI Key YCZVTFNLKYNKPH-JLHSILEKSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

452.7
MW (Da)
6.75
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.30
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 C30H44O3
MW 452.68
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 3.27

Activity Summary

IC50 12 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.24 5.85 580.0 2
Unchecked
CHEMBL612545
 IC50 5.66 5.66 2200.0 1
LNCaP
CHEMBL612518
 IC50 4.88 4.88 13100.0 1
SK-MEL-2
CHEMBL614917
 IC50 4.83 4.83 14800.0 1
MCF7
CHEMBL387
 IC50 4.78 4.78 16600.0 1
Col2
CHEMBL614462
 IC50 4.72 4.72 19200.0 1
KB
CHEMBL398
 IC50 4.69 4.69 20400.0 1
Lu1
CHEMBL613290
 IC50 4.61 4.61 24300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.49 4.49 32300.0 1
SW626
CHEMBL1075593
 IC50 4.45 4.45 35400.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 580.0 nM 6.24 Cytotoxicity against mouse P388 cells 12088425
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of protein farnesyltransferase 12088425
P388 IC50 = 3500.0 nM 5.46 Cytotoxicity against mouse P388 cells after 72 hrs by SRB assay 12088425
LNCaP IC50 = 13100.0 nM 4.88 Cytotoxicity against human LNCAP cells after 72 hrs by SRB assay 12088425
SK-MEL-2 IC50 = 14800.0 nM 4.83 Cytotoxicity against human SK-MEL-2 cells after 72 hrs by SRB assay 12088425
MCF7 IC50 = 16600.0 nM 4.78 Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay 12088425
Col2 IC50 = 19200.0 nM 4.72 Cytotoxicity against human Col2 cells after 72 hrs by SRB assay 12088425
KB IC50 = 20400.0 nM 4.69 Cytotoxicity against human KB cells after 72 hrs by SRB assay 12088425
Lu1 IC50 = 24300.0 nM 4.61 Cytotoxicity against human Lu1 cells after 72 hrs by SRB assay 12088425
NON-PROTEIN TARGET IC50 = 32300.0 nM 4.49 Cytotoxicity against human BC1 cells after 72 hrs by SRB assay 12088425
SW626 IC50 = 35400.0 nM 4.45 Cytotoxicity against human SW626 cells after 72 hrs by SRB assay 12088425
Human immunodeficiency virus 1 IC50 = 39000.0 nM 4.41 Antiviral activity against HIV1 NL4.3-Ren infected in human MT2 cells assessed a... 25927586

Literature References

PubMed DOI Target Context # Activities
1800637 10.1021/np50077a019 NON-PROTEIN TARGET 6
12088425 10.1021/np010322w KB 3
8759161 10.1021/np960370u NON-PROTEIN TARGET 3
12088425 10.1021/np010322w P388 2
25927586 10.1021/np501025r Human immunodeficiency virus 1 2
12088425 10.1021/np010322w NON-PROTEIN TARGET 2
8759161 10.1021/np960370u Lu1 1
8759161 10.1021/np960370u SK-MEL-2 1
8759161 10.1021/np960370u KB 1
8759161 10.1021/np960370u A-431 1
8759161 10.1021/np960370u LNCaP 1
8759161 10.1021/np960370u ZR-75-1 1
8759161 10.1021/np960370u Col2 1
12088425 10.1021/np010322w Mus musculus 1
8759161 10.1021/np960370u HT 1
25927586 10.1021/np501025r Unchecked 1
8759161 10.1021/np960370u Unchecked 1
12088425 10.1021/np010322w LNCaP 1
12088425 10.1021/np010322w Lu1 1
1800637 10.1021/np50077a019 HT-1080 1

Data from ChEMBL 36 via Core Engine