SCHEMBL12534747

SCHEMBL12534747

[C-]#[N+]c1c(N)nc(S)c(C#N)c1-c1ccc(OCCO)cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PRF1 P14222 3/20 0.50
ADORA1 P30542 11/20 0.42
SLC6A3 Q01959 1/20 0.42
MAPT P10636 3/20 0.40
KDM4E B2RXH2 3/20 0.40
ALDH1A1 P00352 3/20 0.40
HSD17B10 Q99714 3/20 0.40
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
HPGD P15428 2/20 0.40
USP2 O75604 1/20 0.40
TP53 P04637 1/20 0.40
ALOX15 P16050 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
NPSR1 Q6W5P4 2/20 0.38
POLB P06746 1/20 0.38
TSHR P16473 1/20 0.38
PPARG P37231 1/20 0.38
SMAD3 P84022 1/20 0.38
NCOA2 Q15596 1/20 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
SCHEMBL13390367 0.88 PRF1 (0.41) PRF1ADORA1SLC6A3MAPTKDM4E
SCHEMBL12534693 0.88 PRF1 (0.46) PRF1ADORA1SLC6A3MAPTKDM4E
SCHEMBL13390240 0.86 PIK3CD (0.40) PRF1ADORA1SLC6A3KDM4EALDH1A1
SCHEMBL12534753 0.86 ADORA1 (0.44) PRF1ADORA1MAPTKDM4EALDH1A1
SCHEMBL245940 0.86 PRF1 (0.58) PRF1ADORA1SLC6A3MAPTKDM4E
SCHEMBL30511861 0.86 PRF1 (0.58) PRF1ADORA1SLC6A3MAPTKDM4E
SCHEMBL12536061 0.85 PRF1 (0.44) PRF1ADORA1SLC6A3MAPTKDM4E
SCHEMBL12536083 0.84 PRF1 (0.43) PRF1ADORA1SLC6A3MAPTKDM4E
SCHEMBL12534779 0.83 PRF1 (0.36) PRF1ADORA1KDM4EALDH1A1HSD17B10
SCHEMBL12534786 0.83 ADORA1 (0.40) PRF1ADORA1MAPTKDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160130230-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF BAYER INTELLECTUAL PROPERTY GMBH (DE) 2016-05-12 US disclosed
US-9187428-B2 Substituted dicyanopyridines and use thereof BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-11-17 US disclosed
US-9095582-B2 Substituted aryloxazoles and their use BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-08-04 US disclosed
US-20140162981-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE BAYER INTELLECTUAL PROPERTY GMBH (DE) 2014-06-12 US disclosed
US-20130210795-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-08-15 US disclosed
US-8440700-B2 Substituted aryloxazoles and their use BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-05-14 US disclosed
US-20110130377-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2011-06-02 US disclosed
US-20110046162-A1 FUSED CYANOPYRIDINES AND THE USE THEREOF Bayer Schering Pharma (DE) 2011-02-24 US disclosed
US-20110003845-A1 SUBSTITUTED AZABICYCLIC COMPOUNDS AND THE USE THEREOF BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2011-01-06 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 (6 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-20130210795-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF QDPR, DPYD, DDC PRF1 2680/4885ADORA1 3010/4885SLC6A3 1260/4885
US-20110046162-A1 FUSED CYANOPYRIDINES AND THE USE THEREOF TNNI3, QDPR, RYR2 PRF1 3159/4885ADORA1 2751/4885SLC6A3 2984/4885
US-20110003845-A1 SUBSTITUTED AZABICYCLIC COMPOUNDS AND THE USE THEREOF PPIP5K2, TPMT, PNPO PRF1 3192/4885ADORA1 2110/4885SLC6A3 3269/4885
US-20160130230-A1 SUBSTITUTED DICYANOPYRIDINES AND USE THEREOF QDPR, DPYD, DDC PRF1 2680/4885ADORA1 3010/4885SLC6A3 1260/4885
US-20110130377-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE AADAC, CYP4X1, AGXT PRF1 4674/4885ADORA1 3589/4885SLC6A3 2005/4885
US-20140162981-A1 SUBSTITUTED ARYLOXAZOLES AND THEIR USE CYP4X1, AHR, AGXT PRF1 4579/4885ADORA1 2450/4885SLC6A3 2093/4885

“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.