SCHEMBL3211191

SCHEMBL3211191

COc1cc(CNCCC(=O)O)ccc1O

nearest known ligand 0.61

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.61
GAA P10253 1/20 0.61
TSHR P16473 1/20 0.61
NFKB1 P19838 1/20 0.61
TDP1 Q9NUW8 1/20 0.61
ALOX5 P09917 1/20 0.57
OR51E2 Q9H255 1/20 0.57
TRPV1 Q8NER1 1/20 0.55
CYP1A2 P05177 1/20 0.54
CYP3A4 P08684 1/20 0.54
CYP2D6 P10635 1/20 0.54
CYP2C9 P11712 1/20 0.54
HPGD P15428 1/20 0.54
ALOX15 P16050 1/20 0.54
CYP2C19 P33261 1/20 0.54
BLM P54132 1/20 0.54
PMP22 Q01453 1/20 0.54
MTNR1A P48039 1/20 0.52
MTNR1B P49286 1/20 0.52

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
SCHEMBL3199244 0.89 GAA (0.61) GAATSHRNFKB1TRPV1CYP1A2
SCHEMBL2323653 0.88 ALDH1A1 (0.65) ALDH1A1GAATSHRNFKB1TDP1
SCHEMBL3187109 0.88 KDM4E (0.64) ALDH1A1GAATDP1CYP3A4CYP2D6
SCHEMBL3204252 0.87 ALOX5 (0.63) ALDH1A1GAATSHRNFKB1TDP1
SCHEMBL7768865 0.86 FOS (0.62) ALDH1A1GAATSHRNFKB1TDP1
SCHEMBL2663140 0.85 ALDH1A1 (0.51) ALDH1A1GAATSHRNFKB1TDP1
Undecanoate SCHEMBL28314051 0.85 CYP1A2 (0.67) ALDH1A1TRPV1CYP1A2CYP3A4CYP2D6
SCHEMBL5833247 0.83 TAAR1 (0.62) ALDH1A1GAATSHRNFKB1TDP1
SCHEMBL11856117 0.82 FOS (0.57)
SCHEMBL19326714 0.82 KDM4E (0.63) TSHRCYP3A4ALOX15

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8937090-B2 Parakeratosis inhibitor, pore-shrinking agent and external composition for skin SHISEIDO COMPANY, LTD. (JP) 2015-01-20 US disclosed
US-20120232111-A1 Parakeratosis inhibitor, pore -shrinking agent and external compositon for skin SHISEIDO COMPANY, LTD. (JP) 2012-09-13 US disclosed
US-20120165409-A1 WRINKLE-IMPROVING AGENT SHISEIDO COMPANY, LTD. (JP) 2012-06-28 US disclosed
US-20100035881-A1 WRINKLE-IMPROVING AGENT SHISEIDO COMPANY, LTD. (JP) 2010-02-11 US disclosed
EP-1941861-A1 WRINKLE-IMPROVING AGENT Shiseido Company, Limited (JP) 2008-07-09 EP disclosed
EP-1880711-A1 PARAKERATOSIS INHIBITOR, PORE-SHRINKING AGENT AND EXTERNAL COMPOSITION FOR SKIN Shiseido Company, Limited (JP) 2008-01-23 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 (3 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-20100035881-A1 WRINKLE-IMPROVING AGENT AAAS, GLA, COL14A1 ALDH1A1 1501/4885GAA 43/4885TSHR 4713/4885
US-20120232111-A1 Parakeratosis inhibitor, pore -shrinking agent and external compositon for skin CUTA, AAAS, NUP160 ALDH1A1 3543/4885GAA 486/4885TSHR 4711/4885
US-20120165409-A1 WRINKLE-IMPROVING AGENT AAAS, GLA, COL14A1 ALDH1A1 1151/4885GAA 40/4885TSHR 4731/4885

“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.