SCHEMBL4533986

SCHEMBL4533986

CCC(Br)c1ccc(OC(F)(F)F)cc1

nearest known ligand 0.50

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PDE2A O00408 2/20 0.50
ALDH1A1 P00352 3/20 0.42
KDM1A O60341 1/20 0.42
RCOR1 Q9UKL0 1/20 0.42
TSHR P16473 1/20 0.41
LMNA P02545 1/20 0.41
HRH3 Q9Y5N1 6/20 0.40
NOS3 P29474 2/20 0.40
NOS1 P29475 2/20 0.40
NOS2 P35228 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
POLB P06746 1/20 0.39
HDAC3 O15379 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC2 Q92769 1/20 0.37
SLC7A5 Q01650 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
SCHEMBL20032388 0.81 PDE2A (0.53) PDE2AALDH1A1KDM1ARCOR1TSHR
SCHEMBL20381850 0.80 PDE2A (0.53) PDE2AALDH1A1TSHRLMNAHRH3
SCHEMBL12318715 0.79 PDE2A (0.56) PDE2AALDH1A1TSHRLMNAHRH3
SCHEMBL14233628 0.79 PDE2A (0.56) PDE2AALDH1A1TSHRLMNAHRH3
SCHEMBL1676518 0.79 PDE2A (0.54) PDE2AALDH1A1TSHRL3MBTL1
SCHEMBL646645 0.78 PDE2A (0.49) PDE2AALDH1A1L3MBTL1SLC7A5
SCHEMBL11215946 0.78 PDE2A (0.49) PDE2AALDH1A1TSHRL3MBTL1SLC7A5
SCHEMBL1729820 0.78 PDE2A (0.50) PDE2AALDH1A1KDM1ARCOR1TSHR
SCHEMBL1727845 0.78 PDE2A (0.50) PDE2AALDH1A1KDM1ARCOR1TSHR
SCHEMBL4542016 0.78 PDE2A (0.54) PDE2AALDH1A1TSHRLMNAHRH3

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-9242970-B2 Lactam derivatives useful as orexin receptor antagonists ACTELION PHARMACEUTICALS LTD. (CH) 2016-01-26 US disclosed
EP-2638008-B1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2015-07-01 EP disclosed
EP-2638008-A1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS Actelion Pharmaceuticals Ltd. (CH) 2013-09-18 EP disclosed
US-20130237525-A1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD. (CH) 2013-09-12 US disclosed
CN-103201261-A Lactam derivatives as orexin receptor antagonists ACTELION PHARMACEUTICALS LTD 2013-07-10 CN disclosed
US-20130150377-A1 Tetrahydropyridinyl and Dihydropyrrolyl Compounds and the Use Thereof SHIONOGI & CO., LTD. (JP) 2013-06-13 US disclosed
US-8324249-B2 Tetrahydropyridinyl and dihydropyrrolyl compounds and the use thereof PURDUE PHARMA L.P. (US) 2012-12-04 US disclosed
WO-2012063207-A1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2012-05-18 WO disclosed
US-20110136833-A1 Tetrahydropyridinyl and Dihydropyrrolyl Compounds and the Use Thereof SHINOGI & CO., LTD. (JP) 2011-06-09 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-20130150377-A1 Tetrahydropyridinyl and Dihydropyrrolyl Compounds and the Use Thereof TRPV1, CACNA1A, CACNA1E PDE2A 677/4885ALDH1A1 2698/4885KDM1A 2506/4885
US-20130237525-A1 LACTAM DERIVATIVES USEFUL AS OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, NPY1R PDE2A 2296/4885ALDH1A1 2282/4885KDM1A 1270/4885
US-20110136833-A1 Tetrahydropyridinyl and Dihydropyrrolyl Compounds and the Use Thereof TRPV1, CACNA1A, CACNA1E PDE2A 677/4885ALDH1A1 2698/4885KDM1A 2506/4885

“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.