SCHEMBL3785317

SCHEMBL3785317

NS(=O)(=O)c1cccc(-c2c(-c3ccccc3)nc(C(F)(F)F)nc2N2CCN(c3ncccn3)CC2)c1

nearest known ligand 0.76

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDE4A P27815 1/20 0.76
PDE4B Q07343 1/20 0.76
PDE4C Q08493 1/20 0.76
PDE4D Q08499 1/20 0.76
LRRK2 Q5S007 3/20 0.43
SMN1; SMN2 Q16637 3/20 0.41
KIT P10721 1/20 0.41
NR1H2 P55055 1/20 0.40
NR1H3 Q13133 1/20 0.40
HSD11B1 P28845 3/20 0.39
SYK P43405 1/20 0.39
TTK P33981 1/20 0.38
CYP3A4 P08684 1/20 0.38
GBA1 P04062 1/20 0.37
KDM4E B2RXH2 2/20 0.37
SCN10A Q9Y5Y9 1/20 0.37
ALDH1A1 P00352 1/20 0.37
MAPT P10636 1/20 0.37
MAPK1 P28482 1/20 0.37
RXFP1 Q9HBX9 1/20 0.37

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
SCHEMBL14468906 0.96 PDE4A (0.70) PDE4APDE4BPDE4CPDE4DLRRK2
SCHEMBL2085151 0.94 PDE4A (0.67) PDE4APDE4BPDE4CPDE4DLRRK2
SCHEMBL12936329 0.91 PDE4A (0.74) PDE4APDE4BPDE4CPDE4DLRRK2
SCHEMBL14468777 0.87 PDE4A (0.68) PDE4APDE4BPDE4CPDE4DLRRK2
SCHEMBL2082882 0.87 PDE4A (1.00) PDE4APDE4BPDE4CPDE4DLRRK2
SCHEMBL2084572 0.87 PDE4A (0.79) PDE4APDE4BPDE4CPDE4DLRRK2
SCHEMBL2084546 0.87 PDE4A (0.79) PDE4APDE4BPDE4CPDE4DLRRK2
SCHEMBL2084142 0.86 PDE4A (0.67) PDE4APDE4BPDE4CPDE4DLRRK2
SCHEMBL2085258 0.85 PDE4A (0.74) PDE4APDE4BPDE4CPDE4DLRRK2
SCHEMBL12936360 0.85 PDE4A (0.70) PDE4APDE4BPDE4CPDE4DSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100329998-A1 NOVEL HETEROCYCLES ORCHID CHEMICALS & PHARMACEUTICALS LIMITED (IN) 2010-12-30 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-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-8420653-B2 Pyrimidine compounds and their uses ORCHID CHEMICALS & PHARMACEUTICALS LIMITED (IN) 2013-04-16 US disclosed
US-8420653-B2 Pyrimidine compounds and their uses ORCHID CHEMICALS & PHARMACEUTICALS LIMITED (IN) 2013-04-16 US disclosed
US-7863446-B2 Heterocycles ORCHID RESEARCH LABORATORIES LIMITED (IN) 2011-01-04 US disclosed
US-7863446-B2 Heterocycles ORCHID RESEARCH LABORATORIES LIMITED (IN) 2011-01-04 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
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.