SCHEMBL4458689

SCHEMBL4458689

O=[N+]([O-])c1ccc(Cc2cc[n+](CC[n+]3ccc(CCS(=O)(=O)O)cc3)cc2)cc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.52
MEN1 O00255 2/20 0.52
KMT2A Q03164 2/20 0.52
MAPT P10636 2/20 0.52
KDM4E B2RXH2 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
LTA4H P09960 1/20 0.50
PLA2G2A P14555 1/20 0.50
TSHR P16473 1/20 0.46
CA2 P00918 4/20 0.46
CA1 P00915 3/20 0.46
CA12 O43570 2/20 0.46
CA9 Q16790 1/20 0.46
CA14 Q9ULX7 1/20 0.46
POLB P06746 1/20 0.44
LMNA P02545 2/20 0.41
L3MBTL1 Q9Y468 1/20 0.39
KCNJ1 P48048 2/20 0.39
KCNH2 Q12809 2/20 0.39
CA4 P22748 1/20 0.39

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
SCHEMBL291237 0.85 TSHR (0.61) ALDH1A1TSHRCA2CA1CA12
SCHEMBL13934004 0.76 ALDH1A1 (0.67) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL7398501 0.74 TSHR (0.54) ALDH1A1TSHRCA2CA1CA12
SCHEMBL8094543 0.74 POLB (0.68) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL4686740 0.73 CA1 (0.55) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL17737220 0.73 ALDH1A1 (0.63) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL4686733 0.73 CA1 (0.55) ALDH1A1MEN1KMT2AMAPTKDM4E
SCHEMBL11581058 0.73 CHKA (0.55)
SCHEMBL28531315 0.72 TSHR (0.60) ALDH1A1TSHRCA2CA1CA12
SCHEMBL44366 0.72 POLB (0.76) ALDH1A1MEN1KMT2AMAPTKDM4E

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
CN-103168899-A Menthyl ester containing cooling compositions KRAFT FOODS GLOBAL BRANDS LLC 2013-06-26 CN disclosed
CN-101282707-B Cooling compositions comprising menthyl esters KRAFT FOODS GLOBAL BRANDS LLC 2013-03-27 CN disclosed
EP-2559424-A1 Cooling composition comprising trimethyl isopropyl butanamide Kraft Foods Global Brands LLC (US) 2013-02-20 EP disclosed
CN-100466915-C Menthyl half acid ester dirivatives, processes for preparing same, and uses thereof for their cooling/refreshing effect in consumable materials INT FLAVORS & FRAGRANCES INC (US) 2009-03-11 CN disclosed
EP-1493336-B1 Monomenthyl ester derivatives of dicarboxylic acids, processes for preparing same, and uses thereof for their cooling/refreshing effect in consumable materials INT FLAVORS & FRAGRANCES INC (US) 2009-02-25 EP disclosed
CN-101282707-A Cooling compositions comprising menthyl esters CADBURY ADAMS USA LLC (US) 2008-10-08 CN disclosed
US-20070221236-A1 Cooling compositions including menthyl esters CADBURY ADAMS USA LLC. 2007-09-27 US disclosed
US-20070077331-A1 Cooling compositions CADBURY ADAMS USA LLC. 2007-04-05 US disclosed
US-6884906-B2 Menthyl half acid ester derivatives, processes for preparing same, and uses thereof for their cooling/refreshing effect in consumable materials INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) 2005-04-26 US disclosed
CN-1575660-A Menthyl half acid ester dirivatives, processes for preparing same, and uses thereof for their cooling/refreshing effect in consumable materials INT FLAVORS & FRAGRANCES INC (US) 2005-02-09 CN disclosed
US-20050004214-A1 MENTHYL HALF ACID ESTER DIRIVATIVES, PROCESSES FOR PREPARING SAME, AND USES THEREOF FOR THEIR COOLING/REFRESHING EFFECT IN CONSUMABLE MATERIALS INTERNATIONAL FLAVORS & FRAGRANCES INC. 2005-01-06 US disclosed
EP-1493336-A2 Monomenthyl ester derivatives of dicarboxylic acids, processes for preparing same, and uses thereof for their cooling/refreshing effect in consumable materials INTERNATIONAL FLAVORS & FRAGRANCES INC. (US) 2005-01-05 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 (1 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-20050004214-A1 MENTHYL HALF ACID ESTER DIRIVATIVES, PROCESSES FOR PREPARING SAME, AND USES THEREOF FOR THEIR COOLING/REFRESHING EFFECT IN CONSUMABLE MATERIALS TAS2R41, TAS2R1, TAS1R3 ALDH1A1 1172/4885MEN1 112/4885KMT2A 2140/4885

“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.