SCHEMBL807779

SCHEMBL807779

CN(c1cccc(C(F)(F)F)c1)c1nc(N)nc(-c2noc(-c3ccco3)n2)n1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 2/20 0.40
ADORA3 P0DMS8 1/20 0.40
ADORA2B P29275 1/20 0.40
ADORA1 P30542 1/20 0.40
NPC1 O15118 7/20 0.38
RAB9A P51151 7/20 0.38
SMN1; SMN2 Q16637 6/20 0.38
TP53 P04637 4/20 0.38
HSD17B10 Q99714 3/20 0.38
POLB P06746 1/20 0.38
PKM P14618 1/20 0.38
MAPK1 P28482 2/20 0.38
MEN1 O00255 1/20 0.38
NFKB1 P19838 1/20 0.38
NFKB2 Q00653 1/20 0.38
KMT2A Q03164 1/20 0.38
RELA Q04206 1/20 0.38
TSHR P16473 4/20 0.38
ALDH1A1 P00352 3/20 0.38
HPGD P15428 2/20 0.38

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
SCHEMBL795368 0.87 NPC1 (0.40) ADORA2AADORA3ADORA2BADORA1NPC1
SCHEMBL796148 0.87 TSHR (0.41) ADORA2AADORA3ADORA2BADORA1NPC1
SCHEMBL17226435 0.86 HDAC1 (0.36) NPC1RAB9ASMN1; SMN2TP53HSD17B10
SCHEMBL795474 0.86 CASP3 (0.46) ADORA2AADORA3ADORA2BADORA1NPC1
SCHEMBL795410 0.85 RAB9A (0.47) ADORA2ANPC1RAB9ASMN1; SMN2TP53
SCHEMBL796131 0.84 SMN1; SMN2 (0.45) ADORA2AADORA3ADORA2BADORA1NPC1
SCHEMBL795092 0.81 RAB9A (0.43) ADORA2ANPC1RAB9ASMN1; SMN2TP53
SCHEMBL796119 0.81 RAB9A (0.44) ADORA2AADORA2BADORA1NPC1RAB9A
SCHEMBL795940 0.81 CASP3 (0.54) ADORA2ANPC1RAB9ASMN1; SMN2TP53
SCHEMBL795920 0.79 SMN1; SMN2 (0.48) ADORA2AADORA3ADORA1NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150025057-A1 Triazine-oxadiazoles NOVARTIS AG (CH) 2015-01-22 US disclosed
US-20150025057-A1 Triazine-oxadiazoles NOVARTIS AG (CH) 2015-01-22 US disclosed
US-8895733-B2 Triazine-oxadiazoles NOVARTIS AG (CH) 2014-11-25 US disclosed
US-8895733-B2 Triazine-oxadiazoles NOVARTIS AG (CH) 2014-11-25 US disclosed
US-20140051676-A1 Triazine-oxadiazoles NOVARTIS AG (CH) 2014-02-20 US disclosed
US-20140051676-A1 Triazine-oxadiazoles NOVARTIS AG (CH) 2014-02-20 US disclosed
WO-2012035023-A1 TRIAZINE-OXADIAZOLES NOVARTIS AG (CH) 2012-03-22 WO 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 (2 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-20150025057-A1 Triazine-oxadiazoles OPRK1, OPRD1, OPRL1 ADORA2A 244/4885ADORA3 241/4885ADORA2B 329/4885
US-20140051676-A1 Triazine-oxadiazoles OPRK1, OPRD1, OPRL1 ADORA2A 244/4885ADORA3 241/4885ADORA2B 329/4885

“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.