SCHEMBL2082801

SCHEMBL2082801

O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc(C(F)(F)F)nc(-c3ccncc3)c2-c2ccc(F)cc2)CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC2A1 P11166 8/20 0.44
ALDH1A1 P00352 2/20 0.42
MITF O75030 2/20 0.41
RAB9A P51151 1/20 0.40
CA12 O43570 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA7 P43166 1/20 0.39
CA9 Q16790 1/20 0.39
KRAS P01116 1/20 0.39
POLB P06746 1/20 0.37
PKM P14618 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
SRC P12931 1/20 0.36
BRAF P15056 1/20 0.36
KDR P35968 1/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
KMT2A Q03164 1/20 0.36
KDM4E B2RXH2 1/20 0.36
MAPT P10636 1/20 0.36

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
SCHEMBL2084783 0.90 CA12 (0.54) SLC2A1ALDH1A1MITFRAB9ACA12
SCHEMBL2085020 0.90 CA12 (0.54) SLC2A1ALDH1A1MITFRAB9ACA12
SCHEMBL2082946 0.88 SLC2A1 (0.46) SLC2A1ALDH1A1MITFRAB9ACA12
SCHEMBL13063205 0.85 SMN1; SMN2 (0.37) ALDH1A1POLBSMN1; SMN2KMT2AKDM4E
SCHEMBL2084529 0.83 SLC2A1 (0.48) SLC2A1ALDH1A1MITFRAB9ACA12
SCHEMBL2082719 0.82 SLC2A1 (0.44) SLC2A1ALDH1A1MITFRAB9ACA12
SCHEMBL13063203 0.76 PDE4A (0.46) ALDH1A1CA12CA1CA2CA7
SCHEMBL13062965 0.73 PDE4A (0.46) ALDH1A1RAB9APOLBPKMSMN1; SMN2
SCHEMBL6427605 0.72 ALDH1A1 (0.66) ALDH1A1MITFCA12CA1CA2
SCHEMBL31349326 0.72 ALDH1A1 (0.66) SLC2A1ALDH1A1MITFRAB9ACA12

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 33 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8420653-B2 Pyrimidine compounds and their uses ORCHID CHEMICALS & PHARMACEUTICALS LIMITED (IN) 2013-04-16 US claimed
US-7863446-B2 Heterocycles ORCHID RESEARCH LABORATORIES LIMITED (IN) 2011-01-04 US claimed
US-20100329998-A1 NOVEL HETEROCYCLES ORCHID CHEMICALS & PHARMACEUTICALS LIMITED (IN) 2010-12-30 US claimed
EP-1973884-A2 NOVEL HETEROCYCLES Orchid Research Laboratories Limited (IN) 2008-10-01 EP claimed
US-20080207606-A1 Novel heterocycles ORCHID RESEARCH LABORATORIES LIMITED. (IN) 2008-08-28 US claimed
WO-2007083182-A2 NOVEL HETEROCYCLES ORCHID RESEARCH LABORATORIES LIMITED (IN) 2007-07-26 WO claimed
US-20070167413-A1 Novel heterocycles ORCHID RESEARCH LABORATORIES LIMITED. (IN) 2007-07-19 US claimed
EP-1973884-B1 NOVEL HETEROCYCLES ORCHID PHARMA LTD (IN) 2016-08-03 EP disclosed
US-8828999-B2 Pyrimidine compounds and their uses ORCHID CHEMICALS & PHARMACEUTICALS LIMITED (IN) 2014-09-09 US disclosed
US-8828999-B2 Pyrimidine compounds and their uses ORCHID CHEMICALS & PHARMACEUTICALS LIMITED (IN) 2014-09-09 US disclosed
US-8828999-B2 Pyrimidine compounds and their uses ORCHID CHEMICALS & PHARMACEUTICALS LIMITED (IN) 2014-09-09 US disclosed
US-20130172350-A1 PYRIMIDINE COMPOUNDS AND THEIR USES ORCHID CHEMICALS AND PHARMACEUTICALS LIMITED (IN) 2013-07-04 US disclosed
US-20130172350-A1 PYRIMIDINE COMPOUNDS AND THEIR USES ORCHID CHEMICALS AND PHARMACEUTICALS LIMITED (IN) 2013-07-04 US disclosed
US-20080207606-A1 Novel heterocycles ORCHID RESEARCH LABORATORIES LIMITED. (IN) 2008-08-28 US disclosed
US-20080207606-A1 Novel heterocycles ORCHID RESEARCH LABORATORIES LIMITED. (IN) 2008-08-28 US disclosed
WO-2007083182-A2 NOVEL HETEROCYCLES ORCHID RESEARCH LABORATORIES LIMITED (IN) 2007-07-26 WO disclosed
WO-2007083182-A2 NOVEL HETEROCYCLES ORCHID RESEARCH LABORATORIES LIMITED (IN) 2007-07-26 WO disclosed
US-20070167413-A1 Novel heterocycles ORCHID RESEARCH LABORATORIES LIMITED. (IN) 2007-07-19 US disclosed
US-20070167413-A1 Novel heterocycles ORCHID RESEARCH LABORATORIES LIMITED. (IN) 2007-07-19 US disclosed
US-20070167413-A1 Novel heterocycles ORCHID RESEARCH LABORATORIES LIMITED. (IN) 2007-07-19 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 (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-20080207606-A1 Novel heterocycles GPR4, UACA, PDE4A SLC2A1 2907/4885ALDH1A1 2724/4885MITF 1262/4885
US-20100329998-A1 NOVEL HETEROCYCLES UACA, GPR4, CASP4 SLC2A1 3003/4885ALDH1A1 2623/4885MITF 1216/4885
US-20070167413-A1 Novel heterocycles MCL1, UACA, MYLK2 SLC2A1 1782/4885ALDH1A1 2440/4885MITF 631/4885
US-20130172350-A1 PYRIMIDINE COMPOUNDS AND THEIR USES UMPS, PNP, PDE4A SLC2A1 1995/4885ALDH1A1 2221/4885MITF 1911/4885

“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.