SCHEMBL230119

SCHEMBL230119

CC(C)(C)c1cccc(C(C)(C)C=O)c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC8 Q9BY41 3/20 0.47
HDAC4 P56524 1/20 0.47
HDAC2 Q92769 1/20 0.47
ACHE P22303 3/20 0.43
ALDH1A1 P00352 3/20 0.42
NPC1 O15118 1/20 0.42
PLA2G1B P04054 1/20 0.42
NFKB1 P19838 1/20 0.42
CASP3 P42574 1/20 0.42
RAB9A P51151 1/20 0.42
NFKB2 Q00653 1/20 0.42
RELA Q04206 1/20 0.42
SENP8 Q96LD8 1/20 0.42
SENP7 Q9BQF6 1/20 0.42
SENP6 Q9GZR1 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
ATG4B Q9Y4P1 1/20 0.42
KIF11 P52732 3/20 0.41
ESR1 P03372 1/20 0.41
ESR2 Q92731 1/20 0.41

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
SCHEMBL29743473 1.00 HDAC8 (0.47) HDAC8HDAC4HDAC2ACHEALDH1A1
SCHEMBL14594552 0.93 ESR1 (0.45) HDAC8HDAC4HDAC2ACHEALDH1A1
SCHEMBL1324775 0.81 ACHE (0.44) ACHEALDH1A1NPC1CASP3SENP8
SCHEMBL129151 0.81 HDAC8 (0.56) HDAC8HDAC4HDAC2ACHEALDH1A1
SCHEMBL14074018 0.80 ESR1 (0.36) HDAC8HDAC4HDAC2ALDH1A1NPC1
SCHEMBL27887067 0.80 MAPK1 (0.49) HDAC8HDAC4HDAC2ACHEALDH1A1
SCHEMBL16774281 0.79 ALDH1A1 (0.45) HDAC8HDAC4HDAC2ALDH1A1NPC1
SCHEMBL604099 0.79 NPSR1 (0.39) ALDH1A1NPC1RAB9AL3MBTL1KIF11
SCHEMBL19597385 0.79 ESR1 (0.38) HDAC8HDAC4HDAC2ACHEALDH1A1
SCHEMBL5643430 0.79 KCNN4 (0.47) HDAC2ACHENPC1RAB9AKIF11

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2408889-B1 DETERGENT, CLEANING AGENT, AFTERTREATMENT AGENT, OR WASHING AID CONTAINING ALDEHYDES AND HAVING AN ANTIBACTERIAL EFFECT HENKEL AG & CO KGAA (DE) 2012-12-26 EP claimed
EP-2408889-A1 DETERGENT, CLEANING AGENT, AFTERTREATMENT AGENT, OR WASHING AID CONTAINING ALDEHYDES AND HAVING AN ANTIBACTERIAL EFFECT Henkel AG & Co. KGaA (DE) 2012-01-25 EP claimed
US-20120003326-A1 DETERGENT, CLEANING AGENT, AFTERTREATMENT AGENT, OR WASHING AID CONTAINING ALDEHYDES AND HAVING AN ANTIBACTERIAL EFFECT HENKEL AG & CO. KGAA (DE) 2012-01-05 US claimed
WO-2010105949-A1 DETERGENT, CLEANING AGENT, AFTERTREATMENT AGENT, OR WASHING AID CONTAINING ALDEHYDES AND HAVING AN ANTIBACTERIAL EFFECT HENKEL AG & CO. KGAA (DE) 2010-09-23 WO claimed
EP-2408889-B1 DETERGENT, CLEANING AGENT, AFTERTREATMENT AGENT, OR WASHING AID CONTAINING ALDEHYDES AND HAVING AN ANTIBACTERIAL EFFECT HENKEL AG & CO KGAA (DE) 2012-12-26 EP disclosed
WO-2012107113-A1 FUNCTIONAL INK HENKEL AG & CO. KGAA (DE) 2012-08-16 WO disclosed
EP-2408889-A1 DETERGENT, CLEANING AGENT, AFTERTREATMENT AGENT, OR WASHING AID CONTAINING ALDEHYDES AND HAVING AN ANTIBACTERIAL EFFECT Henkel AG & Co. KGaA (DE) 2012-01-25 EP disclosed
US-20120003326-A1 DETERGENT, CLEANING AGENT, AFTERTREATMENT AGENT, OR WASHING AID CONTAINING ALDEHYDES AND HAVING AN ANTIBACTERIAL EFFECT HENKEL AG & CO. KGAA (DE) 2012-01-05 US disclosed
WO-2010105949-A1 DETERGENT, CLEANING AGENT, AFTERTREATMENT AGENT, OR WASHING AID CONTAINING ALDEHYDES AND HAVING AN ANTIBACTERIAL EFFECT HENKEL AG & CO. KGAA (DE) 2010-09-23 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 (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-20120003326-A1 DETERGENT, CLEANING AGENT, AFTERTREATMENT AGENT, OR WASHING AID CONTAINING ALDEHYDES AND HAVING AN ANTIBACTERIAL EFFECT CAT, GPX4, WASHC4 HDAC8 1452/4885HDAC4 1568/4885HDAC2 1576/4885

“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.