SCHEMBL230116

SCHEMBL230116

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

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.42
CYP2C19 P33261 1/20 0.39
HIF1A Q16665 1/20 0.39
TAAR1 Q96RJ0 1/20 0.39
ESR1 P03372 2/20 0.38
ESR2 Q92731 2/20 0.38
ALDH1A1 P00352 2/20 0.38
CYP3A4 P08684 1/20 0.38
MAPK1 P28482 1/20 0.37
SHBG P04278 1/20 0.36
MAPT P10636 1/20 0.36
KMT2A Q03164 1/20 0.36
NR3C2 P08235 3/20 0.36
ALOX15 P16050 1/20 0.34
HDAC3 O15379 1/20 0.34
HDAC4 P56524 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC7 Q8WUI4 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC10 Q969S8 1/20 0.34

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
SCHEMBL1774301 0.81 CYP2C19 (0.41) CYP2C19HIF1ATAAR1ESR1ESR2
SCHEMBL27634244 0.79 CYP2C19 (0.39) CYP2C19HIF1ATAAR1ESR1ESR2
SCHEMBL341054 0.79 CYP2C19 (0.44) POLBCYP2C19HIF1ATAAR1ESR1
SCHEMBL1546508 0.78 NR3C2 (0.39) CYP2C19HIF1ATAAR1ESR1ESR2
SCHEMBL28285750 0.78 TAAR1 (0.47) CYP2C19HIF1ATAAR1ESR1ESR2
SCHEMBL3466869 0.76 CYP2C19 (0.37) CYP2C19HIF1ATAAR1ESR1ESR2
SCHEMBL19112331 0.76 MAPK1 (0.39) CYP2C19HIF1ATAAR1ESR1ESR2
SCHEMBL10266275 0.76 CYP2C19 (0.41) POLBCYP2C19HIF1ATAAR1ESR1
SCHEMBL4710826 0.76 ALDH1A1 (0.50) CYP2C19HIF1ATAAR1ESR1ESR2
SCHEMBL10959995 0.75 CYP2C19 (0.36) CYP2C19HIF1ATAAR1ESR1ESR2

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 POLB 439/4885CYP2C19 2846/4885HIF1A 2043/4885

“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.