SCHEMBL641271

SCHEMBL641271

NC(=NO)c1cccc(F)c1F

nearest known ligand 0.52

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CES2 O00748 3/20 0.52
CES1 P23141 3/20 0.52
BCHE P06276 1/20 0.52
GAA P10253 2/20 0.43
LMNA P02545 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
KDM1A O60341 3/20 0.41
HPGD P15428 1/20 0.41
CTSL P07711 1/20 0.39
ALB P02768 1/20 0.35
KAT6A Q92794 1/20 0.35
SLC9A1 P19634 1/20 0.33
ALDH1A1 P00352 1/20 0.33
ALOX15 P16050 1/20 0.33
PBRM1 Q86U86 1/20 0.33
ATM Q13315 1/20 0.33

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
SCHEMBL641270 1.00 CES2 (0.52) CES2CES1BCHEGAALMNA
SCHEMBL102439 0.83 GAA (0.50) CES2CES1GAALMNAL3MBTL1
SCHEMBL30605750 0.83 GAA (0.50) CES2CES1GAALMNAL3MBTL1
SCHEMBL102438 0.83 GAA (0.50) CES2CES1GAALMNAL3MBTL1
SCHEMBL14837969 0.80 CTSL (0.43) CES2CES1BCHEGAALMNA
SCHEMBL21163496 0.80 ESR1 (0.41) CES2CES1BCHEGAALMNA
SCHEMBL17730398 0.80 GAA (0.41) CES2CES1GAALMNAL3MBTL1
SCHEMBL17738056 0.80 GAA (0.41) CES2CES1GAALMNAL3MBTL1
SCHEMBL17730397 0.80 GAA (0.41) CES2CES1GAALMNAL3MBTL1
SCHEMBL20944253 0.79 ALB (0.44) CES2CES1BCHEGAALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2250165-B1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO SA (CH) 2018-07-25 EP disclosed
US-20160022658-A1 PHARMACEUTICAL COMPOSITIONS AND THEIR METHODS OF USE ABBVIE INC (US) 2016-01-28 US disclosed
EP-2974727-A1 PHARMACEUTICAL COMPOSITIONS AND THEIR METHODS OF USE Abbvie Inc. (US) 2016-01-20 EP disclosed
US-9186407-B2 Pharmaceutical compositions and their methods of use ABBVIE INC. (US) 2015-11-17 US disclosed
EP-2226074-B1 Pharmaceutical compositions and their methods of use ABBVIE INC (US) 2015-11-04 EP disclosed
US-9040568-B2 Pharmaceutical compositions for the treatment of pain ABBVIE INC. (US) 2015-05-26 US disclosed
US-8486979-B2 Analgesics; central nervous system disorders; attentiondeficit disorders;cognition activators; bipolar disorders; Alzheimer's disease; Down's syndrome; brain disorders ABBVIE INC. (US) 2013-07-16 US disclosed
US-20120214788-A1 HETEROARYL-SUBSTITUTED PIPERIDINES BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2012-08-23 US disclosed
EP-2101763-B1 PHARMACEUTICAL COMPOSITIONS AND THEIR METHODS OF USE ABBOTT LAB (US) 2012-07-18 EP disclosed
US-8202856-B2 Triazole oxadiazoles derivatives MERCK SERONO SA (CH) 2012-06-19 US disclosed
WO-2010138600-A2 PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT OF PAIN ABBOTT LABORATORIES (US) 2010-12-02 WO disclosed
EP-2250165-A1 TRIAZOLE OXADIAZOLES DERIVATIVES Merck Serono S.A. (CH) 2010-11-17 EP disclosed
EP-2227466-A2 HETEROARYL-SUBSTITUTED PIPERIDINES Bayer Schering Pharma Aktiengesellschaft (DE) 2010-09-15 EP disclosed
EP-2226074-A2 Pharmaceutical compositions and their methods of use Abbott Laboratories (US) 2010-09-08 EP disclosed
WO-2009148452-A1 NOVEL 1,2,4 OXADIAZOLE COMPOUNDS AND METHODS OF USE THEREOF ABBOTT LABORATORIES (US) 2009-12-10 WO disclosed
US-20090306139-A1 HETEROARYL-SUBSTITUTED PIPERIDINES BAYER HEALTHCARE AG (DE) 2009-12-10 US disclosed
WO-2009080663-A1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO S.A. (CH) 2009-07-02 WO disclosed
WO-2009068214-A2 HETEROARYL-SUBSTITUTED PIPERIDINES BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2009-06-04 WO disclosed
US-20080269236-A1 Novel 1,2,4 Oxadiazole Compounds and Methods of Use Thereof ABBOTT LABORATORIES (US) 2008-10-30 US disclosed
US-20080167286-A1 Pharmaceutical compositions and their methods of use ABBOTT LABORATORIES (US) 2008-07-10 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 (5 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-20090306139-A1 HETEROARYL-SUBSTITUTED PIPERIDINES VHL, PIGO, PLIN3 CES2 496/4885CES1 176/4885BCHE 3212/4885
US-20080269236-A1 Novel 1,2,4 Oxadiazole Compounds and Methods of Use Thereof OXA1L, CYP11B2, CYP1B1 CES2 248/4885CES1 571/4885BCHE 2780/4885
US-20080167286-A1 Pharmaceutical compositions and their methods of use CHRNA4, CHRNB4, CHRNA5 CES2 959/4885CES1 2716/4885BCHE 455/4885
US-20120214788-A1 HETEROARYL-SUBSTITUTED PIPERIDINES VHL, PIGO, PLIN3 CES2 496/4885CES1 176/4885BCHE 3212/4885
US-20160022658-A1 PHARMACEUTICAL COMPOSITIONS AND THEIR METHODS OF USE CHRNA4, CHRNB4, CHRNA5 CES2 959/4885CES1 2716/4885BCHE 455/4885

“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.