SCHEMBL6445970

SCHEMBL6445970

CC(OC(=O)c1ccccc1)C(C)(C)C

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.55
TP53 P04637 1/20 0.55
PDCD1 Q15116 1/20 0.53
CD274 Q9NZQ7 1/20 0.53
ALDH1A1 P00352 2/20 0.52
TDP1 Q9NUW8 2/20 0.52
HSD17B10 Q99714 1/20 0.52
LMNA P02545 3/20 0.50
NPC1 O15118 3/20 0.50
RAB9A P51151 3/20 0.50
HTT P42858 2/20 0.50
SMN1; SMN2 Q16637 2/20 0.50
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
F2 P00734 1/20 0.48
MAPT P10636 2/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
CYP1A2 P05177 2/20 0.45
CYP2D6 P10635 2/20 0.45
CYP2C19 P33261 1/20 0.45

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
SCHEMBL19500254 1.00 TSHR (0.55) TSHRTP53PDCD1CD274ALDH1A1
SCHEMBL14690220 0.89 TSHR (0.55) TSHRTP53PDCD1CD274ALDH1A1
SCHEMBL569273 0.89 TSHR (0.55) TSHRTP53PDCD1CD274ALDH1A1
SCHEMBL5373654 0.87 RAB9A (0.46) TSHRTP53PDCD1CD274ALDH1A1
SCHEMBL27965406 0.87 TSHR (0.53) TSHRTP53PDCD1CD274ALDH1A1
SCHEMBL5941469 0.85 TSHR (0.52) TSHRTP53PDCD1CD274ALDH1A1
SCHEMBL569623 0.85 TSHR (0.52) TSHRTP53PDCD1CD274ALDH1A1
SCHEMBL107264 0.85 TSHR (0.52) TSHRTP53PDCD1CD274ALDH1A1
SCHEMBL4577176 0.84 TSHR (0.50) TSHRTP53PDCD1CD274ALDH1A1
SCHEMBL1788323 0.84 TSHR (0.50) TSHRTP53PDCD1CD274ALDH1A1

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1088333-A4 COMPOSITIONS AND METHODS FOR INHIBITING BONE RESORPTION MERCK & CO INC (US) 2005-08-10 EP claimed
US-6699850-B2 ORAL FORMULATION OF A COMBINATION OF NITROGEN-CONTAINING BISPHOSPHONATE OR ITS SALT AND AN ISOPRENOID COMPOUND FOR INHIBITING BONE RESOPRTION IN A MAMMAL WHILE COUNTERACTING THE OCCURRENCE OF ADVERSE GASTROINTESTINAL EFFECT MERCK & CO., INC. 2004-03-02 US claimed
US-20020082244-A1 Compositions and methods for inhibiting bone resorption MERCK & CO., INC. 2002-06-27 US claimed
EP-1088333-A1 COMPOSITIONS AND METHODS FOR INHIBITING BONE RESORPTION Merck & Co., Inc. (US) 2001-04-04 EP claimed
WO-1999067809-A9 COMPOSITIONS AND METHODS FOR INHIBITING BONE RESORPTION MERCK & CO INC (US) 2001-03-22 WO claimed
WO-1999067809-A1 COMPOSITIONS AND METHODS FOR INHIBITING BONE RESORPTION MERCK & CO., INC. (US) 1999-12-29 WO claimed
US-20180140575-A1 USE OF ALPHA-HYDROXY CARBONYL COMPOUNDS AS REDUCING AGENTS GORDIAN PHARMA LIMITED (GB) 2018-05-24 US disclosed
US-9907784-B2 Use of alpha-hydroxy carbonyl compounds as reducing agents MORVUS TECHNOLOGY LIMITED (GB) 2018-03-06 US disclosed
US-20170015688-A1 SUBSTITUTED BISPHENYL BUTANOIC PHOSPHONIC ACID DERIVATIVES AS NEP INHIBITORS NOVARTIS AG (CH) 2017-01-19 US disclosed
US-20170015688-A1 SUBSTITUTED BISPHENYL BUTANOIC PHOSPHONIC ACID DERIVATIVES AS NEP INHIBITORS NOVARTIS AG (CH) 2017-01-19 US disclosed
US-9480693-B2 Substituted bisphenyl butanoic phosphonic acid derivatives as NEP inhibitors NOVARTIS AG (CH) 2016-11-01 US disclosed
US-20150374726-A1 SUBSTITUTED BISPHENYL BUTANOIC PHOSPHONIC ACID DERIVATIVES AS NEP INHIBITORS NOVARTIS AG (CH) 2015-12-31 US disclosed
US-9163040-B2 Substituted bisphenyl butanoic phosphonic acid derivatives as NEP inhibitors NOVARTIS AG (CH) 2015-10-20 US disclosed
EP-1088333-A4 COMPOSITIONS AND METHODS FOR INHIBITING BONE RESORPTION MERCK & CO INC (US) 2005-08-10 EP disclosed
US-6699850-B2 ORAL FORMULATION OF A COMBINATION OF NITROGEN-CONTAINING BISPHOSPHONATE OR ITS SALT AND AN ISOPRENOID COMPOUND FOR INHIBITING BONE RESOPRTION IN A MAMMAL WHILE COUNTERACTING THE OCCURRENCE OF ADVERSE GASTROINTESTINAL EFFECT MERCK & CO., INC. 2004-03-02 US disclosed
US-6432931-B1 NITROGEN CONTAINING BISPHOSPHONATE COMPOUND MERCK & CO., INC. 2002-08-13 US disclosed
US-20020082244-A1 Compositions and methods for inhibiting bone resorption MERCK & CO., INC. 2002-06-27 US disclosed
EP-1088333-A1 COMPOSITIONS AND METHODS FOR INHIBITING BONE RESORPTION Merck & Co., Inc. (US) 2001-04-04 EP disclosed
WO-1999067809-A9 COMPOSITIONS AND METHODS FOR INHIBITING BONE RESORPTION MERCK & CO INC (US) 2001-03-22 WO disclosed
WO-1999067809-A1 COMPOSITIONS AND METHODS FOR INHIBITING BONE RESORPTION MERCK & CO., INC. (US) 1999-12-29 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 (4 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-20150374726-A1 SUBSTITUTED BISPHENYL BUTANOIC PHOSPHONIC ACID DERIVATIVES AS NEP INHIBITORS MME, REN, ENPP1 TSHR 4330/4885TP53 3933/4885PDCD1 4480/4885
US-20170015688-A1 SUBSTITUTED BISPHENYL BUTANOIC PHOSPHONIC ACID DERIVATIVES AS NEP INHIBITORS MME, REN, ENPP1 TSHR 4330/4885TP53 3933/4885PDCD1 4480/4885
US-20180140575-A1 USE OF ALPHA-HYDROXY CARBONYL COMPOUNDS AS REDUCING AGENTS DERA, HOGA1, ALDOA TSHR 4884/4885TP53 2459/4885PDCD1 3587/4885
US-20020082244-A1 Compositions and methods for inhibiting bone resorption SOST, PTEN, ALPI TSHR 1887/4885TP53 4851/4885PDCD1 4722/4885

“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.