SCHEMBL2000687

SCHEMBL2000687

CCCCc1ccc(NS(=O)(=O)c2ccc(Br)c(C(=O)N3CCN(c4ccccc4OC)CC3)c2)cc1

nearest known ligand 0.57

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PKM P14618 3/20 0.57
ALDH1A1 P00352 3/20 0.57
HTT P42858 2/20 0.57
MAPT P10636 1/20 0.57
HCRTR1 O43613 1/20 0.51
LMNA P02545 2/20 0.50
MAPK1 P28482 1/20 0.50
GAA P10253 1/20 0.49
HSD17B10 Q99714 1/20 0.49
CA12 O43570 1/20 0.48
CA1 P00915 1/20 0.48
CA2 P00918 1/20 0.48
CA9 Q16790 1/20 0.48
EED O75530 1/20 0.47
GFER P55789 1/20 0.45
TSHR P16473 1/20 0.45
REV1 Q9UBZ9 1/20 0.45

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
SCHEMBL14802 0.91 PKM (0.60) PKMALDH1A1HTTMAPTHCRTR1
SCHEMBL1978698 0.91 PKM (0.57) PKMALDH1A1HTTMAPTHCRTR1
SCHEMBL1980863 0.91 ALDH1A1 (0.57) PKMALDH1A1HTTMAPTHCRTR1
SCHEMBL7603089 0.90 PKM (0.56) PKMALDH1A1HTTMAPTHCRTR1
SCHEMBL7602357 0.88 PKM (0.57) PKMALDH1A1HTTMAPTHCRTR1
SCHEMBL12152 0.88 PKM (0.55) PKMALDH1A1HTTMAPTHCRTR1
SCHEMBL1982259 0.88 SLC6A5 (0.56) PKMALDH1A1HTTMAPTHCRTR1
SCHEMBL1980464 0.88 ALDH1A1 (0.55) PKMALDH1A1HTTMAPTHCRTR1
SCHEMBL1979182 0.88 ALDH1A1 (0.54) PKMALDH1A1HTTMAPTHCRTR1
SCHEMBL11996 0.86 HTT (0.60) PKMALDH1A1HTTMAPTHCRTR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2509600-B1 THERAPEUTICALLY ACTIVE COMPOUNDS FOR USE IN THE TREATMENT OF CANCER CHARACTERIZED AS HAVING AN IDH MUTATION AGIOS PHARMACEUTICALS INC (US) 2017-08-02 EP disclosed
EP-2509600-B1 THERAPEUTICALLY ACTIVE COMPOUNDS FOR USE IN THE TREATMENT OF CANCER CHARACTERIZED AS HAVING AN IDH MUTATION AGIOS PHARMACEUTICALS INC (US) 2017-08-02 EP disclosed
US-20170166541-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE SERVIER PHARMACEUTICALS LLC 2017-06-15 US disclosed
US-20170166541-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE SERVIER PHARMACEUTICALS LLC 2017-06-15 US disclosed
US-20170166541-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE SERVIER PHARMACEUTICALS LLC 2017-06-15 US disclosed
US-20130035329-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE SERVIER PHARMACEUTICALS LLC 2013-02-07 US disclosed
US-20130035329-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE SERVIER PHARMACEUTICALS LLC 2013-02-07 US disclosed
US-20130035329-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE SERVIER PHARMACEUTICALS LLC 2013-02-07 US disclosed
EP-2509600-A1 THERAPEUTICALLY ACTIVE COMPOUNDS FOR USE IN THE TREATMENT OF CANCER CHARACTERIZED AS HAVING AN IDH MUTATION Agios Pharmaceuticals, Inc. (US) 2012-10-17 EP disclosed
WO-2011072174-A1 THERAPEUTICALLY ACTIVE COMPOUNDS FOR USE IN THE TREATMENT OF CANCER CHARACTERIZED AS HAVING AN IDH MUTATION AGIOS PHARMACEUTICALS, INC. (US) 2011-06-16 WO disclosed
WO-2011072174-A1 THERAPEUTICALLY ACTIVE COMPOUNDS FOR USE IN THE TREATMENT OF CANCER CHARACTERIZED AS HAVING AN IDH MUTATION AGIOS PHARMACEUTICALS, INC. (US) 2011-06-16 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-20170166541-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE MCL1, TP53, CD44 PKM 2448/4885ALDH1A1 2219/4885HTT 2447/4885
US-20130035329-A1 THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE MCL1, TP53, CD44 PKM 2448/4885ALDH1A1 2219/4885HTT 2447/4885

“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.