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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118218
CHEMBL118218
Compound Name IROFULVEN
ChEMBL Synonyms Irofulven | MGI-114
Max Phase 0
Trade Names
Molecular Formula C15H18O3

Additional synonyms for CHEMBL118218 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
Standard InChI InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3, ...
Download InChI
Standard InChI Key NICJCIQSJJKZAH-AWEZNQCLSA-N

Molecule Features

CHEMBL118218 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 3 structural alerts for CHEMBL118218. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL118218

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL118218. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.976
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.772
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.690
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.267

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.993
CHEMBL3368 Glucocorticoid receptor Rattus norvegicus 0.672
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.662
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.298
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.249
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.216
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.216

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
246.3 246.1256 1.37 1 57.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.48 - 1.13 1.13 0 18 0.73

Compound Cross References

ChemSpider ChemSpider:NICJCIQSJJKZAH-AWEZNQCLSA-N
PubChem SID: 520035
Wikipedia Irofulven

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118218



ACToR 158440-71-2
BindinDB 50410835
DrugBank DB05786
eMolecules 36758605
FDA SRS 6B799IH05A
IBM Patent System 32F27292F4DE1F0FB969A068A676E693
IBM Patents US20080089896 WO2004006849A2 US7348440 US20080213308 WO2006115835A2 EP1761528A1 WO2009054941A1 EP1656348A1 WO2003009852A1 US20070287664 US7638549 US20100247668 EP2133044A2 US7235580 US6875767 US20070244135 EP2220061A1 EP2049106A2 US20070254901 WO2004033446A1 US20080306042 EP2043635A2 US20050176737 EP2040711A2 EP1954698A1 EP1611088A2 US7547695 US20100317661 EP1551812B1 EP1951249A2 US6544988 US7629373 EP2073807A1 US20100114546 US20080234299 WO2003050122A2 WO2006130554A2 US20070161680 EP1974723A2 EP2240460A2 EP1812076B1 US7655695 US7504429 US20100291214 US20060062786 US20100187728 WO2009050228A2 US7816365 EP2094701A2 EP1951252A2 EP1868601A1 EP1404672B1 WO2006037335A2 US7473678 EP2209777A2 WO2010005532A1 EP1765334A2 WO2004039774A2 US20050214210 WO2004041164A2 US20090143997 WO2006023440A2 WO2010144909A1 US20090054448 US20090311288 WO2010114922A1 US7632839 EP1871765A2 US20080221148 WO2008041037A1 US20090069250 WO2007061764A2 EP1881986A2 EP1740216A2 US7192949 US6656942 WO2009073916A1 US20070237818 US20060073182 US20100111842 US7550470 EP1896395A2 US20090306225 US20070203167 US20070208134 US20100111834 EP2205070A1 EP1851203A2 EP1689352A2 US20070198063 US20100249132 WO2006039336A2 US20090214474 WO2008080001A2 EP2032140A1 EP1871765B1 US20040023980 US20080171744 WO2007056016A2 US20060058553
Nikkaji J805.233F
PubChem 148189
PubChem: Thomson Pharma 15221089
SureChEMBL SCHEMBL8800
ZINC ZINC03916310

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NICJCIQSJJKZAH-AWEZNQCLSA-N spacer
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