SCHEMBL2747993

SCHEMBL2747993

Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1C#N

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.45
ALDH1A1 P00352 4/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
MAPT P10636 3/20 0.45
MEN1 O00255 2/20 0.45
CYP1A2 P05177 1/20 0.45
CYP3A4 P08684 1/20 0.45
CYP2D6 P10635 1/20 0.45
CYP2C9 P11712 1/20 0.45
CYP2C19 P33261 1/20 0.45
HTT P42858 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
PLAU P00749 1/20 0.43
MAOB P27338 1/20 0.42
CYP19A1 P11511 5/20 0.42
VCAM1 P19320 1/20 0.42
TSHR P16473 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
CNR2 P34972 1/20 0.40
LMNA P02545 1/20 0.40

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
SCHEMBL2747315 0.85 MAPT (0.52) KMT2AALDH1A1SMN1; SMN2MAPTMEN1
SCHEMBL16167962 0.84 MAPT (0.56) KMT2AALDH1A1MAPTMEN1CYP1A2
SCHEMBL9666257 0.80 PLAU (0.49) KMT2AALDH1A1SMN1; SMN2MAPTMEN1
SCHEMBL27727058 0.79 FFAR1 (0.55) KMT2AALDH1A1SMN1; SMN2MAPTMAOB
SCHEMBL3384945 0.78 PLAU (0.47) KMT2AALDH1A1MEN1PLAUMAOB
SCHEMBL2747966 0.78 PLAU (0.53) KMT2AALDH1A1MEN1HTTPLAU
SCHEMBL30354856 0.78 MEN1 (0.69) KMT2AALDH1A1MAPTMEN1CYP1A2
SCHEMBL8808139 0.78 MEN1 (0.69) KMT2AALDH1A1MAPTMEN1CYP1A2
SCHEMBL8395008 0.77 PLAU (0.53) KMT2AALDH1A1MAPTCYP1A2CYP3A4
SCHEMBL29787368 0.77 PLAU (0.53) KMT2AALDH1A1MAPTCYP1A2CYP3A4

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1752457-B1 FUSED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL (JP) 2014-03-19 EP disclosed
US-8178543-B2 growth factor receptor tyrosine kinase inhibitor; anticarcinogenic agents; N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-05-15 US disclosed
WO-2010036917-A1 PREVENTION AND TREATMENT OF CANCER WITH RAS GENE MUTATION TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-04-01 WO disclosed
WO-2010036910-A1 HEART PROTECTION BY ADMINISTERING AN AMP-ACTIVATED PROTEIN KINASE ACTIVATOR OHTA YOSHIKAZU (JP) 2010-04-01 WO disclosed
WO-2010036928-A1 PREVENTION AND TREATMENT OF CANCER WITH LKB1 NON-EXPRESSION (DELETION OR MUTATION) TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-04-01 WO disclosed
US-20090203717-A1 FUSED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-08-13 US disclosed
US-7507740-B2 Fused heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-03-24 US disclosed
US-20090029973-A1 FUSED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-01-29 US disclosed
US-20090018335-A1 FUSED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-01-15 US disclosed
US-20070244132-A1 Fused Heterocyclic Compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2007-10-18 US disclosed
EP-1752457-A1 FUSED HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2007-02-14 EP 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 (4 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-20090203717-A1 FUSED HETEROCYCLIC COMPOUND NOX3, ERBB3, CBR3 KMT2A 690/4885ALDH1A1 3045/4885SMN1; SMN2 2002/4885
US-20070244132-A1 Fused Heterocyclic Compound NOX3, ERBB3, CBR3 KMT2A 690/4885ALDH1A1 3045/4885SMN1; SMN2 2002/4885
US-20090029973-A1 FUSED HETEROCYCLIC COMPOUND NOX3, ERBB3, CBR3 KMT2A 690/4885ALDH1A1 3045/4885SMN1; SMN2 2002/4885
US-20090018335-A1 FUSED HETEROCYCLIC COMPOUND NOX3, ERBB3, CBR3 KMT2A 690/4885ALDH1A1 3045/4885SMN1; SMN2 2002/4885

“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.