SCHEMBL5371933

SCHEMBL5371933

COc1cc(CC2NC(=O)CNC2=O)ccc1C(F)(F)F

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 2/20 0.43
KDM4E B2RXH2 2/20 0.39
MAPT P10636 2/20 0.39
ALDH1A1 P00352 1/20 0.39
GLA P06280 1/20 0.39
HTT P42858 1/20 0.39
HTR2A P28223 1/20 0.38
ITGB3 P05106 1/20 0.38
ITGB1 P05556 1/20 0.38
ITGAV P06756 1/20 0.38
ITGA2B P08514 1/20 0.38
ITGA5 P08648 1/20 0.38
ITGB5 P18084 1/20 0.38
ITGB6 P18564 1/20 0.38
ITGB8 P26012 1/20 0.38
CXCR4 P61073 3/20 0.37
PDE4A P27815 2/20 0.36
MAPK1 P28482 2/20 0.36
PDE4B Q07343 2/20 0.36
PDE4D Q08499 2/20 0.36

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
SCHEMBL6133060 0.83 HRH3 (0.46) HRH3KDM4EMAPTALDH1A1GLA
SCHEMBL6132449 0.81 HRH3 (0.46) HRH3KDM4EMAPTALDH1A1GLA
SCHEMBL5370058 0.75 OPRK1 (0.61) MAPTALDH1A1PDE4APDE4BPDE4D
SCHEMBL17451 0.74 HRH3 (0.46) HRH3ALDH1A1CXCR4
SCHEMBL18293 0.73 HRH3 (0.46) HRH3ITGB3ITGAVITGA2BCXCR4
SCHEMBL12809721 0.71 HRH3 (0.53) HRH3ALDH1A1CXCR4
SCHEMBL6132966 0.71 OPRK1 (0.43) HRH3KDM4EALDH1A1LMNAMEN1
SCHEMBL5368655 0.70 HRH3 (0.46) HRH3KDM4EMAPTITGB3ITGAV
SCHEMBL3205012 0.69 HRH3 (0.53) HRH3ITGB3ITGA2BCXCR4
SCHEMBL21683128 0.69 HRH3 (0.53) HRH3MAPTITGB3ITGAVITGA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070123532-A1 PIPERAZINE DERIVATIVES FUJISAWA PHARMACEUTICAL CO. LTD. (JP) 2007-05-31 US disclosed
US-7166598-B2 e.g 1-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-[(2-methoxyethoxy)-methoxy]-4-methylbenzyl]-4-[2-[(3R)-3-methoxymethyl-morpholino]ethyl]piperazine; treating or preventing Tachykinin-mediated diseases such as asthma, emesis, an anxiety disorder, pollakiuria, urinary incontinence and irritable bowel syndrome ASTELLAS PHARMA INC. (JP) 2007-01-23 US disclosed
EP-1140924-B1 PIPERAZINE DERIVATIVES ASTELLAS PHARMA INC (JP) 2006-03-22 EP disclosed
US-20060014948-A1 e.g 1-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-[(2-methoxyethoxy)-methoxy]-4-methylbenzyl]-4-[2-[(3R)-3-methoxymethyl-morpholino]ethyl]piperazine; treating or preventing Tachykinin-mediated diseases in humans or animals FUJISAWA PHARMACEUTICAL CO. LTD. (JP) 2006-01-19 US disclosed
EP-1140924-A1 PIPERAZINE DERIVATIVES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2001-10-10 EP disclosed
WO-2000035915-A1 PIPERAZINE DERIVATIVES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2000-06-22 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-20060014948-A1 e.g 1-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-[(2-methoxyethoxy)-methoxy]-4-methylbenzyl]-4-[2-[(3R)-3-methoxymethyl-morpholino]ethyl]piperazine; treating or preventing Tachykinin-mediated diseases in humans or animals PKD2, TAC3, PKD1 HRH3 522/4885KDM4E 1229/4885MAPT 1838/4885
US-20070123532-A1 PIPERAZINE DERIVATIVES PKD2, SSTR5, IL5 HRH3 474/4885KDM4E 3090/4885MAPT 1101/4885

“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.