SCHEMBL6543328

SCHEMBL6543328

CCCCNC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1

nearest known ligand 0.61

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.61
ALOX15 P16050 1/20 0.61
ATM Q13315 1/20 0.61
CHRM5 P08912 1/20 0.47
CHRM3 P20309 1/20 0.47
ALDH1A1 P00352 1/20 0.47
HSD17B10 Q99714 1/20 0.47
KEAP1 Q14145 1/20 0.46
NFE2L2 Q16236 1/20 0.46
TACR1 P25103 1/20 0.46
OPRD1 P41143 1/20 0.46
OPRK1 P41145 1/20 0.46
HTT P42858 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
KDM4E B2RXH2 1/20 0.45
PKM P14618 1/20 0.45
OPRL1 P41146 1/20 0.44

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
SCHEMBL2468078 0.97 TSHR (0.60) TSHRALOX15ATMCHRM5CHRM3
SCHEMBL2495108 0.89 TSHR (0.59) TSHRALOX15ATMCHRM5CHRM3
SCHEMBL2470119 0.89 TSHR (0.59) TSHRALOX15ATMCHRM5CHRM3
SCHEMBL2470131 0.84 TSHR (0.64) TSHRALOX15ATMALDH1A1HSD17B10
SCHEMBL20587541 0.83 TSHR (0.69) TSHRALOX15ATMCHRM5CHRM3
SCHEMBL6543685 0.83 TSHR (0.70) TSHRALOX15ATMHSD17B10TACR1
SCHEMBL28252205 0.83 CHRM5 (0.47) TSHRALOX15ATMCHRM5CHRM3
SCHEMBL2473049 0.83 CHRM5 (0.73) TSHRALOX15ATMCHRM5CHRM3
SCHEMBL2472782 0.83 TSHR (0.56) TSHRALOX15ATMCHRM5CHRM3
SCHEMBL9064765 0.81 CHRM5 (0.64) CHRM5CHRM3ALDH1A1OPRD1OPRK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040220223-A1 Novel human NK3 receptor-selective antagonist compounds, method for obtaining them and pharmaceutical compositions containing them SANOFI-AVENTIS (FR) 2004-11-04 US disclosed
US-6710042-B2 PIPERIDINE DERIVATIVES; TREATMENT OF PSYCHOLOGICAL DISORDERS SANOFI-SYNTHELABO (FR) 2004-03-23 US disclosed
US-20020049329-A1 Novel human NK3 receptor-selective antagonist compounds, method for obtaining them and pharmaceutical compositions containing them SANOFI-AVENTIS (FR) 2002-04-25 US disclosed
US-6294537-B1 NEUROKININS USED FOR TREATMENT OF DISEASES SANOFI-SYNTHELABO (FR) 2001-09-25 US disclosed
US-6291672-B1 FOR THE PREPARATION OF DRUGS USEFUL IN THERAPY OF PSYCHIATRIC DISEASES, DISEASES OF PSYCHOSOMATIC ORIGIN, HYPERTENSION SANOFI-SYNTHELABO (FR) 2001-09-18 US disclosed
US-6124316-A ACTIVE DRUG TREATING PSYCHIATRIC DISEASES, DISEASES OF PSYCHOSOMATIC ORIGIN, OF HYPERTENSION AND, NERVOUS SYSTEM DISORDERS SANOFI (FR) 2000-09-26 US disclosed
EP-1019373-A1 NOVEL HUMAN NK 3? RECEPTOR-SELECTIVE ANTAGONIST COMPOUNDS, METHOD FOR OBTAINING THEM AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM SANOFI-SYNTHELABO (FR) 2000-07-19 EP disclosed
US-6028082-A FOR TRATING PSYCHOLOGICAL DISORDERS SANOFI-SYNTHELABO (FR) 2000-02-22 US disclosed
US-5942523-A NOVEL PIPERIDINE DERIVATIVES WHOSE SPECIFIC STRUCTURE INCLUDES AT POSITION 1 AN ALKYL CHAIN HAVING A 3,4-DICHLOROPHENYL GROUP ATTACHED; HIGH SELECTIVITY TO THE NK3 RECEPTOR; UNIT DOSAGE FORM; TREATING PSYCHIATRIC DISEASES SANOFI (FR) 1999-08-24 US disclosed
US-5741910-A PIPERIDINE DERIVATIVE INTERMEDIATES SANOFI (FR) 1998-04-21 US disclosed
WO-1997010211-A1 NOVEL HUMAN NK3 RECEPTOR-SELECTIVE ANTAGONIST COMPOUNDS, METHOD FOR OBTAINING THEM AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM SANOFI (FR) 1997-03-20 WO disclosed
EP-0673928-A1 Novel N-(3,4-dichlorophenyl-propyl)-piperidine derivatives as selective human NK3-receptor antagonists SANOFI (FR) 1995-09-27 EP 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-20040220223-A1 Novel human NK3 receptor-selective antagonist compounds, method for obtaining them and pharmaceutical compositions containing them TACR2, BDKRB2, ACKR3 TSHR 487/4885ALOX15 2136/4885ATM 2752/4885
US-20020049329-A1 Novel human NK3 receptor-selective antagonist compounds, method for obtaining them and pharmaceutical compositions containing them TACR2, BDKRB2, ACKR3 TSHR 487/4885ALOX15 2136/4885ATM 2752/4885

“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.