SCHEMBL536451

SCHEMBL536451

CCC(CCC(C)O)COC(=O)CCCCC(=O)O

nearest known ligand 0.62

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.62
CYP3A4 P08684 1/20 0.62
ATM Q13315 1/20 0.62
TDP1 Q9NUW8 1/20 0.62
MAPT P10636 1/20 0.51
LMNA P02545 2/20 0.43
ALDH1A1 P00352 1/20 0.43
KDM4E B2RXH2 1/20 0.42
DUSP3 P51452 1/20 0.42
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
RECQL P46063 1/20 0.40
PAM P19021 2/20 0.39
FFAR4 Q5NUL3 1/20 0.39
FFAR1 O14842 1/20 0.39
ENPP2 Q13822 3/20 0.38
TRPV1 Q8NER1 1/20 0.38

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
1,3-Butanediol SCHEMBL17798858 0.86 TSHR (0.69) TSHRCYP3A4ATMTDP1MAPT
Propylene Glycol SCHEMBL6064650 0.86 TSHR (0.73) TSHRCYP3A4ATMTDP1MAPT
SCHEMBL9862400 0.85 TSHR (0.66) TSHRCYP3A4ATMTDP1MAPT
SCHEMBL536563 0.85 CYP3A4 (0.59) TSHRCYP3A4ATMTDP1MAPT
SCHEMBL28308195 0.84 TSHR (0.66) TSHRCYP3A4ATMTDP1MAPT
SCHEMBL433435 0.84 TSHR (0.87) TSHRCYP3A4ATMTDP1MAPT
Adipic Acid SCHEMBL8168861 0.84 TSHR (0.87) TSHRCYP3A4ATMTDP1MAPT
SCHEMBL789727 0.84 TSHR (0.87) TSHRCYP3A4ATMTDP1MAPT
SCHEMBL10974992 0.84 TSHR (0.64) TSHRCYP3A4ATMTDP1MAPT
SCHEMBL3443419 0.83 TSHR (0.84) TSHRCYP3A4ATMTDP1MAPT

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
EP-2413890-A2 ANTIPERSPIRANT SPRAYS WITH ESTER OILS Henkel AG & Co. KGaA (DE) 2012-02-08 EP claimed
WO-2010112459-A2 ANTIPERSPIRANT SPRAYS WITH ESTER OILS HENKEL AG & CO. KGAA (DE) 2010-10-07 WO claimed
EP-2705879-B1 COMBINATION OF OILS FOR ANTIPERSPIRANT COMPOSITIONS WITH IMPROVED WHITE MARK PROTECTION HENKEL AG & CO KGAA (DE) 2017-06-07 EP disclosed
EP-2480192-B1 NON-AEROSOL WATER-FREE ANTIPERSPIRANT IN WHICH ACTIVE SUBSTANCES ARE MORE READILY RELEASED HENKEL AG & CO KGAA (DE) 2016-01-13 EP disclosed
EP-2480193-B1 NON-AEROSOL WATER-FREE ANTIPERSPIRANT IN WHICH ACTIVE SUBSTANCES ARE MORE READILY RELEASED HENKEL AG & CO KGAA (DE) 2015-08-19 EP disclosed
EP-2705879-A1 COMBINATION OF OILS FOR ANTIPERSPIRANT COMPOSITIONS WITH IMPROVED WHITE MARK PROTECTION Henkel AG&Co. KGAA (DE) 2014-03-12 EP disclosed
EP-2480193-A1 WATER-FREE ANTIPERSPIRANT NON-AEROSOLS IN WHICH ACTIVE SUBSTANCES ARE MORE READILY RELEASED Henkel AG & Co. KGaA (DE) 2012-08-01 EP disclosed
EP-2480192-A1 WATER-FREE ANTIPERSPIRANT SPRAYS IN WHICH ACTIVE SUBSTANCES ARE MORE READILY RELEASED Henkel AG & Co. KGaA (DE) 2012-08-01 EP disclosed
EP-2413890-A2 ANTIPERSPIRANT SPRAYS WITH ESTER OILS Henkel AG & Co. KGaA (DE) 2012-02-08 EP disclosed
WO-2011036081-A1 WATER-FREE ANTIPERSPIRANT SPRAYS IN WHICH ACTIVE SUBSTANCES ARE MORE READILY RELEASED HENKEL AG & CO. KGAA (DE) 2011-03-31 WO disclosed
WO-2011036082-A1 WATER-FREE ANTIPERSPIRANT NON-AEROSOLS IN WHICH ACTIVE SUBSTANCES ARE MORE READILY RELEASED HENKEL AG & CO. KGAA (DE) 2011-03-31 WO disclosed
WO-2010112459-A2 ANTIPERSPIRANT SPRAYS WITH ESTER OILS HENKEL AG & CO. KGAA (DE) 2010-10-07 WO disclosed