SCHEMBL38644

SCHEMBL38644

O=C(O)CCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.62

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SRD5A2 P31213 2/20 0.60
PPARA Q07869 1/20 0.56
MAPT P10636 3/20 0.54
MEN1 O00255 1/20 0.54
KMT2A Q03164 1/20 0.54
LSS P48449 2/20 0.54
POLB P06746 1/20 0.53
MAPK1 P28482 1/20 0.53
KCNH2 Q12809 1/20 0.52
GAA P10253 2/20 0.51
L3MBTL1 Q9Y468 1/20 0.51
LMNA P02545 1/20 0.51
MAOB P27338 1/20 0.51
PLA2G4B P0C869 1/20 0.50
KDM4E B2RXH2 1/20 0.50
ALDH1A1 P00352 1/20 0.50
TDP1 Q9NUW8 1/20 0.50

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL3032142 0.92 MAPT (0.61) MAPTMEN1KMT2AKCNH2L3MBTL1
SCHEMBL5817865 0.87 MAPK1 (0.62) SRD5A2PPARAMAPTMEN1KMT2A
Acetic Acid SCHEMBL27483981 0.87 MAPT (0.59) MAPTMEN1KMT2APOLBKCNH2
SCHEMBL38773 0.85 SRD5A2 (0.63) SRD5A2POLBMAPK1GAAL3MBTL1
SCHEMBL14699611 0.85 SRD5A2 (0.52) SRD5A2MAPTMEN1KMT2ALSS
SCHEMBL4656215 0.84 DRD2 (0.57) MAPTMEN1KMT2AKCNH2L3MBTL1
SCHEMBL31410112 0.84 MAPT (0.56) MAPTMEN1KMT2AKCNH2GAA
SCHEMBL4612581 0.83 MAPT (0.57) PPARAMAPTMEN1KMT2AKCNH2
SCHEMBL10737114 0.82 LSS (0.57) SRD5A2MAPTLSSKCNH2GAA
SCHEMBL25190952 0.82 MAOB (0.72) MAPTMEN1KMT2ALMNAMAOB

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 15 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2758367-B1 NOVEL ISOCYANATE AND ISOTHIOCYANATE COMPOUNDS FOR CANCER TREATMENT DoubleHill GmbH (DE) 2015-11-18 EP disclosed
US-8987316-B2 Isocyanate and isothiocyanate compounds for cancer treatment DoubleHill GmbH (DE) 2015-03-24 US disclosed
US-8987316-B2 Isocyanate and isothiocyanate compounds for cancer treatment DoubleHill GmbH (DE) 2015-03-24 US disclosed
US-20140228419-A1 Novel Isocyanate And Isothiocyanate Compounds For Cancer Treatment DoubleHill GmbH (DE) 2014-08-14 US disclosed
US-20140228419-A1 Novel Isocyanate And Isothiocyanate Compounds For Cancer Treatment DoubleHill GmbH (DE) 2014-08-14 US disclosed
US-8426390-B2 Triazene compounds for the treatment of cancer TRIN THERAPEUTICS GMBH (DE) 2013-04-23 US disclosed
US-8426390-B2 Triazene compounds for the treatment of cancer TRIN THERAPEUTICS GMBH (DE) 2013-04-23 US disclosed
WO-2013041204-A1 NOVEL ISOCYANATE AND ISOTHIOCYANATE COMPOUNDS FOR CANCER TREATMENT 2LUTION GmbH (DE) 2013-03-28 WO disclosed
EP-2557075-A1 New triazene compounds for treating cancer Trin Therapeutics GmbH (DE) 2013-02-13 EP disclosed
US-20120028927-A1 Novel Triazene Compounds For The Treatment Of Cancer TRIN THERAPEUTICS GMBH (DE) 2012-02-02 US disclosed
US-20120028927-A1 Novel Triazene Compounds For The Treatment Of Cancer TRIN THERAPEUTICS GMBH (DE) 2012-02-02 US disclosed
US-8034797-B2 Triazene compounds for the treatment of cancer TRIN THERAPEUTICS GMBH (DE) 2011-10-11 US disclosed
US-8034797-B2 Triazene compounds for the treatment of cancer TRIN THERAPEUTICS GMBH (DE) 2011-10-11 US disclosed
US-20100234327-A1 Novel Triazene Compounds For The Treatment Of Cancer TRIN PHARMA GMBH (CH) 2010-09-16 US disclosed
US-20100234327-A1 Novel Triazene Compounds For The Treatment Of Cancer TRIN PHARMA GMBH (CH) 2010-09-16 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100234327-A1 Novel Triazene Compounds For The Treatment Of Cancer KRAS, TP53, VHL SRD5A2 3680/4885PPARA 2387/4885MAPT 1925/4885
US-20140228419-A1 Novel Isocyanate And Isothiocyanate Compounds For Cancer Treatment IDH3A, IDH3B, IDH2 SRD5A2 4557/4885PPARA 3425/4885MAPT 1762/4885
US-20120028927-A1 Novel Triazene Compounds For The Treatment Of Cancer KRAS, TP53, VHL SRD5A2 3680/4885PPARA 2387/4885MAPT 1925/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.