SCHEMBL2084518

SCHEMBL2084518

Nc1ccn(-c2nc(C(F)(F)F)nc(-c3ccc(F)cc3)c2-c2cccc(S(N)(=O)=O)c2)n1

nearest known ligand 0.58

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PDE4A P27815 1/20 0.58
PDE4B Q07343 1/20 0.58
PDE4C Q08493 1/20 0.58
PDE4D Q08499 1/20 0.58
MAOA P21397 1/20 0.42
MAOB P27338 1/20 0.42
LRRK2 Q5S007 4/20 0.39
PTGS1 P23219 6/20 0.39
PTGS2 P35354 6/20 0.39
MAP2K4 P45985 1/20 0.38
CA2 P00918 3/20 0.36
CA9 Q16790 2/20 0.36
CA1 P00915 2/20 0.36
CA4 P22748 1/20 0.36
CA7 P43166 1/20 0.36
SYK P43405 1/20 0.35

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
SCHEMBL13744405 0.92 PDE4A (0.48) PDE4APDE4BPDE4CPDE4DPTGS1
SCHEMBL2084999 0.83 PDE4A (0.58) PDE4APDE4BPDE4CPDE4DMAOA
SCHEMBL2084878 0.82 PDE4A (0.57) PDE4APDE4BPDE4CPDE4DMAOA
SCHEMBL2085857 0.81 PDE4A (0.70) PDE4APDE4BPDE4CPDE4DMAOA
SCHEMBL2082824 0.80 PDE4A (0.69) PDE4APDE4BPDE4CPDE4DMAOA
SCHEMBL2084625 0.80 PDE4A (0.69) PDE4APDE4BPDE4CPDE4DMAOA
SCHEMBL2084336 0.80 PDE4A (0.88) PDE4APDE4BPDE4CPDE4DMAOA
SCHEMBL2083722 0.80 PDE4A (0.69) PDE4APDE4BPDE4CPDE4DMAOA
SCHEMBL2085307 0.80 PDE4A (0.55) PDE4APDE4BPDE4CPDE4DMAOA
Hydrochloric Acid SCHEMBL2084966 0.80 PDE4A (0.68) PDE4APDE4BPDE4CPDE4DMAOA

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 27 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
CN-101965338-A Novel heterocycles ORCHID RES LAB LTD 2011-02-02 CN 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-2245017-A2 NOVEL HETEROCYCLES Orchid Research Laboratories Limited (IN) 2010-11-03 EP claimed
WO-2009095773-A2 NOVEL HETEROCYCLES ORCHID RESEARCH LABORATORIES LIMITED (IN) 2009-08-06 WO claimed
US-20080207606-A1 Novel heterocycles ORCHID RESEARCH LABORATORIES LIMITED. (IN) 2008-08-28 US claimed
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-20130172350-A1 PYRIMIDINE COMPOUNDS AND THEIR USES ORCHID CHEMICALS AND PHARMACEUTICALS LIMITED (IN) 2013-07-04 US disclosed
US-20100329998-A1 NOVEL HETEROCYCLES ORCHID CHEMICALS & PHARMACEUTICALS LIMITED (IN) 2010-12-30 US disclosed
US-20100329998-A1 NOVEL HETEROCYCLES ORCHID CHEMICALS & PHARMACEUTICALS LIMITED (IN) 2010-12-30 US disclosed
EP-2245017-A2 NOVEL HETEROCYCLES Orchid Research Laboratories Limited (IN) 2010-11-03 EP disclosed
WO-2009095773-A2 NOVEL HETEROCYCLES ORCHID RESEARCH LABORATORIES LIMITED (IN) 2009-08-06 WO 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
US-20080207606-A1 Novel heterocycles ORCHID RESEARCH LABORATORIES LIMITED. (IN) 2008-08-28 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-20080207606-A1 Novel heterocycles GPR4, UACA, PDE4A PDE4A 3/4885PDE4B 8/4885PDE4C 29/4885
US-20100329998-A1 NOVEL HETEROCYCLES UACA, GPR4, CASP4 PDE4A 4/4885PDE4B 6/4885PDE4C 23/4885
US-20130172350-A1 PYRIMIDINE COMPOUNDS AND THEIR USES UMPS, PNP, PDE4A PDE4A 3/4885PDE4B 6/4885PDE4C 43/4885

“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.