SCHEMBL4690575

SCHEMBL4690575

O=[N+]([O-])c1ccccc1CCCBr

nearest known ligand 0.58

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.58
TSHR P16473 1/20 0.58
HPGD P15428 1/20 0.53
SIGMAR1 Q99720 2/20 0.48
HTT P42858 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.44
HSD17B10 Q99714 1/20 0.44
NPC1 O15118 2/20 0.43
RAB9A P51151 2/20 0.43
ACHE P22303 1/20 0.43
RECQL P46063 1/20 0.43
TDP1 Q9NUW8 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C19 P33261 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42

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
SCHEMBL9429301 0.94 ALDH1A1 (0.56) ALDH1A1TSHRHPGDSIGMAR1HTT
SCHEMBL30178336 0.88 ALDH1A1 (0.62) ALDH1A1TSHRHPGDSIGMAR1HTT
SCHEMBL1814444 0.88 ALDH1A1 (0.62) ALDH1A1TSHRHPGDSIGMAR1HTT
SCHEMBL9819807 0.86 TSHR (0.47) ALDH1A1TSHRHPGDSIGMAR1HSD17B10
SCHEMBL3202573 0.83 ALDH1A1 (0.72) ALDH1A1TSHRHPGDSIGMAR1HTT
SCHEMBL8867793 0.82 ALDH1A1 (0.60) ALDH1A1TSHRHPGDSIGMAR1HTT
SCHEMBL30100131 0.82 ALDH1A1 (0.64) ALDH1A1TSHRHPGDHTTL3MBTL1
SCHEMBL70062 0.82 ALDH1A1 (0.64) ALDH1A1TSHRHPGDHTTL3MBTL1
SCHEMBL6259352 0.81 ALDH1A1 (0.63) ALDH1A1TSHRHPGDSIGMAR1HTT
SCHEMBL3028940 0.81 ALDH1A1 (0.58) ALDH1A1TSHRHPGDSIGMAR1HTT

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
CN-102464631-B Piperazine substituted 1,3-2-substituted carbamide compounds and the substituted amides compound of piperazine and its production and use 中国科学院上海药物研究所 2016-08-10 CN disclosed
EP-1443046-B1 NOVEL 4-(2FUROYL)AMINOPIPERIDINES, INTERMEDIATES IN SYNTHESIZING THE SAME, PROCESS FOR PRODUCING THE SAME AND MEDICINAL USE OF THE SAME KYORIN SEIYAKU KK (JP) 2008-12-17 EP disclosed
US-20080194826-A1 Novel 4-(2-furoyl) aminopiperidienes, intermediates for synthesizing the same, processes for preparing the same and medicinal use of the same KYORIN PHARMACEUTICAL CO., LTD. 2008-08-14 US disclosed
US-7375115-B2 4-(2-furoyl) aminopiperidines, intermediates in synthesizing the same, process for producing the same and medicinal use of the same KYORIN PHARMACEUTICAL CO., LTD. (JP) 2008-05-20 US disclosed
US-7101886-B2 Phenylalkyl and pyridylalkyl piperazine derivatives WARNER LAMBERT COMPANY (US) 2006-09-05 US disclosed
EP-1562919-A1 PHENYLALKYL AND PYRIDYLALKYL PIPERAZINE DERIVATIVES Warner-Lambert Company LLC (US) 2005-08-17 EP disclosed
US-20050085508-A1 Novel 4-(2-furoyl) aminopiperidines, intermediates in synthesizing the same, process for producing the same and medicinal use of the same KYORIN PHARMACEUTICAL CO., LTD. (JP) 2005-04-21 US disclosed
US-20040186108-A1 Phenylalkyl and pyridylalkyl piperazine derivatives CHO STEPHEN SUNG YONG (US) 2004-09-23 US disclosed
EP-1443046-A1 NOVEL 4-(2FUROYL)AMINOPIPERIDINES, INTERMEDIATES IN SYNTHESIZING THE SAME, PROCESS FOR PRODUCING THE SAME AND MEDICINAL USE OF THE SAME Kyorin Pharmaceutical Co., Ltd. (JP) 2004-08-04 EP disclosed
WO-2004041793-A1 PHENYLALKYL AND PYRIDYLALKYL PIPERAZINE DERIVATIVES WARNER-LAMBERT COMPANY LLC (US) 2004-05-21 WO disclosed
WO-2003026664-A1 2-PHENYLAMINO-4- (5-PYRAZOLYLAMINO) -PYRAMIDINE DERIVATIVES AS KINASE INHIBITORS, IN PARTICULAR, SRC KINASE INHIBITORS BAYER CORPORATION (US) 2003-04-03 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 (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-20040186108-A1 Phenylalkyl and pyridylalkyl piperazine derivatives CNR1, CNR2, PMP22 ALDH1A1 222/4885TSHR 959/4885HPGD 2473/4885
US-20080194826-A1 Novel 4-(2-furoyl) aminopiperidienes, intermediates for synthesizing the same, processes for preparing the same and medicinal use of the same CYP4F2, CYP1A2, CYP4B1 ALDH1A1 383/4885TSHR 3215/4885HPGD 225/4885
US-20050085508-A1 Novel 4-(2-furoyl) aminopiperidines, intermediates in synthesizing the same, process for producing the same and medicinal use of the same OPRM1, OPRD1, HRH4 ALDH1A1 2958/4885TSHR 570/4885HPGD 1099/4885

“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.