SCHEMBL6543732

SCHEMBL6543732

CC(C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1

nearest known ligand 0.80

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.80
ALOX15 P16050 1/20 0.80
ATM Q13315 1/20 0.76
HSD17B10 Q99714 1/20 0.59
ALDH1A1 P00352 1/20 0.56
CYP3A4 P08684 2/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
FNTA P49354 2/20 0.47
PGGT1B P53609 1/20 0.47
FNTB P49356 1/20 0.46
TACR1 P25103 1/20 0.46
OPRD1 P41143 1/20 0.46
OPRK1 P41145 1/20 0.46
GPR119 Q8TDV5 2/20 0.44
HSD11B1 P28845 2/20 0.44
CYP1A2 P05177 1/20 0.43
CYP2C9 P11712 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
SCHEMBL6543685 0.86 TSHR (0.70) TSHRALOX15ATMHSD17B10TACR1
SCHEMBL972474 0.86 TSHR (0.65) TSHRALOX15ATMHSD17B10TACR1
SCHEMBL20587541 0.85 TSHR (0.69) TSHRALOX15ATMHSD17B10FNTA
SCHEMBL4630789 0.84 HSD11B1 (0.65) TSHRALOX15ATMHSD17B10ALDH1A1
SCHEMBL2477283 0.83 HSD11B1 (0.66) TSHRALOX15ATMHSD17B10ALDH1A1
SCHEMBL971790 0.83 TSHR (0.65) TSHRALOX15ATMHSD17B10CYP3A4
SCHEMBL13543984 0.82 TSHR (0.64) TSHRALOX15ATMHSD17B10TACR1
SCHEMBL2470131 0.81 TSHR (0.64) TSHRALOX15ATMHSD17B10ALDH1A1
SCHEMBL6543780 0.81 TSHR (0.63) TSHRALOX15ATMHSD17B10TACR1
SCHEMBL19183400 0.81 TSHR (0.60) TSHRALOX15ATMHSD17B10TACR1

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.