SCHEMBL6543685

SCHEMBL6543685

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

nearest known ligand 0.70

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.70
ALOX15 P16050 1/20 0.70
ATM Q13315 1/20 0.70
HSD17B10 Q99714 1/20 0.52
OPRL1 P41146 1/20 0.50
TACR1 P25103 1/20 0.48
OPRD1 P41143 1/20 0.48
OPRK1 P41145 1/20 0.48
GPR119 Q8TDV5 1/20 0.47
HSD11B1 P28845 2/20 0.46
MLYCD O95822 1/20 0.46
KDM4E B2RXH2 1/20 0.46
PKM P14618 1/20 0.46
RORC P51449 1/20 0.45
JAK2 O60674 1/20 0.44
JAK1 P23458 1/20 0.44
CCR5 P51681 1/20 0.43
STS P08842 1/20 0.43

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
SCHEMBL972474 0.87 TSHR (0.65) TSHRALOX15ATMHSD17B10TACR1
SCHEMBL6543732 0.86 TSHR (0.80) TSHRALOX15ATMHSD17B10TACR1
SCHEMBL971790 0.86 TSHR (0.65) TSHRALOX15ATMHSD17B10TACR1
SCHEMBL13543984 0.85 TSHR (0.64) TSHRALOX15ATMHSD17B10TACR1
SCHEMBL4630789 0.85 HSD11B1 (0.65) TSHRALOX15ATMHSD17B10TACR1
SCHEMBL2470131 0.84 TSHR (0.64) TSHRALOX15ATMHSD17B10OPRL1
SCHEMBL6543780 0.84 TSHR (0.63) TSHRALOX15ATMHSD17B10OPRL1
SCHEMBL2477283 0.84 HSD11B1 (0.66) TSHRALOX15ATMHSD17B10TACR1
SCHEMBL20587541 0.83 TSHR (0.69) TSHRALOX15ATMHSD17B10OPRL1
SCHEMBL6543328 0.83 TSHR (0.61) TSHRALOX15ATMHSD17B10OPRL1

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 23 patents — showing the first 20. 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-5965580-A TREATMENT OF SUBSTANCE P- AND NEUROKININ-DEPENDENT DISORDERS SANOFI (FR) 1999-10-12 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-5824690-A TREATING ASTHMA, COUGH HOECHST MARION ROUSSEL INC. (US) 1998-10-20 US disclosed
US-5741910-A PIPERIDINE DERIVATIVE INTERMEDIATES SANOFI (FR) 1998-04-21 US disclosed
EP-0696280-B1 SUBSTITUTED PYRROLIDIN-3-YL-ALKYL-PIPERIDINES USEFUL AS TACHYKININ ANTAGONISTS MERRELL PHARMA INC (US) 1997-09-24 EP disclosed
US-5661160-A ADMINISTERING AN ANTITUSSIVE AGENT FOR TREATING COUGH; TACHYKININ ANTAGONISM, SUBSTANCE P AND NEUROKININ A ANTAGONISM MERRELL PHARMACEUTICALS INC. (US) 1997-08-26 US disclosed
US-5648366-A TACHYKININ ANTAGONISTS USEFUL IN TREATING ASTHMA MERRELL PHARMACEUTICALS INC. (US) 1997-07-15 US disclosed
US-5635510-A TACHYKININ (ESPECIALLY SUBSTANCE P AND NEUROKININ A) ANTAGONISTS; ANTIINFLAMMATORY AGENTS, ANALGESICS; NERVOUS SYSTEM DISORDERS; BRONCHODILATOR AGENTS MERRELL PHARMACEUTICALS INC. (US) 1997-06-03 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-0696280-A1 SUBSTITUTED PYRROLIDIN-3-YL-ALKYL-PIPERIDINES USEFUL AS TACHYKININ ANTAGONISTS MERRELL DOW PHARMA (US) 1996-02-14 EP 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
WO-1994026735-A1 SUBSTITUTED PYRROLIDIN-3-YL-ALKYL-PIPERIDINES USEFUL AS TACHYKININ ANTAGONISTS MERRELL DOW PHARMACEUTICALS INC. (US) 1994-11-24 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-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.