SCHEMBL221116

SCHEMBL221116

CCC(OC)Oc1cc(/C=C(\CO)C(C)C)ccc1OC

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 3/20 0.41
GAA P10253 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
ALDH1A1 P00352 3/20 0.38
HTT P42858 2/20 0.38
PKM P14618 1/20 0.38
PTGS2 P35354 2/20 0.38
NQO2 P16083 1/20 0.38
PDE4B Q07343 2/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC2 Q92769 1/20 0.38
HDAC8 Q9BY41 1/20 0.38
PDE4A P27815 1/20 0.38
PDE4C Q08493 1/20 0.38
PDE4D Q08499 1/20 0.38
KDM4E B2RXH2 1/20 0.37
NFE2L2 Q16236 1/20 0.37
CYP1A2 P05177 1/20 0.36
TSHR P16473 1/20 0.36
CYP1A1 P04798 1/20 0.36

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
SCHEMBL221118 1.00 PTGS1 (0.41) PTGS1GAATDP1ALDH1A1HTT
SCHEMBL221031 0.82 TDP1 (0.42) PTGS1GAATDP1ALDH1A1HTT
SCHEMBL221033 0.82 TDP1 (0.42) PTGS1GAATDP1ALDH1A1HTT
SCHEMBL7352330 0.77 ALDH1A1 (0.64) TDP1ALDH1A1HTTTSHR
SCHEMBL221117 0.76 TUBB1 (0.49) PTGS1GAATDP1ALDH1A1HTT
SCHEMBL2848457 0.76 TUBB1 (0.49) PTGS1GAATDP1ALDH1A1HTT
SCHEMBL220326 0.68 CYP3A4 (0.52) KDM4E
SCHEMBL8557563 0.68 CA12 (0.65) TDP1HTTPKMPTGS2CYP1A2
SCHEMBL6864799 0.67 ALDH1A1 (0.66) TDP1ALDH1A1HTTCYP1A2TSHR
SCHEMBL3950600 0.67 PDE4B (0.49) PTGS1GAATDP1ALDH1A1HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8088954-B2 Preparation of a saturated aldehyde DSM IP ASSETS B.V. (NL) 2012-01-03 US disclosed
US-20100197972-A1 PREPARATION OF A SATURATED ALDEHYDE DSM IP ASSETS B.V. (NL) 2010-08-05 US 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-20100197972-A1 PREPARATION OF A SATURATED ALDEHYDE H1-0, F9, HRH4 PTGS1 1200/4885GAA 1752/4885TDP1 4771/4885

“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.