SCHEMBL456877

SCHEMBL456877

CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)n1cc(C(C)C(=O)O)c2cc(OC)ccc21

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 3/20 0.42
MTNR1B P49286 3/20 0.42
AKR1C3 P42330 5/20 0.41
AKR1C2 P52895 3/20 0.41
PTGS2 P35354 3/20 0.38
PTGS1 P23219 2/20 0.38
CDC42 P60953 1/20 0.38
RAC1 P63000 1/20 0.38
CYP1A2 P05177 1/20 0.38
TSHR P16473 1/20 0.38
SLC22A6 Q4U2R8 1/20 0.38
EPHX2 P34913 1/20 0.38
HTR6 P50406 1/20 0.37

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
SCHEMBL25072232 0.78 HTR6 (0.62) MTNR1AAKR1C3AKR1C2HTR6
SCHEMBL25072193 0.73 HTR1A (0.46) MTNR1AAKR1C3AKR1C2EPHX2HTR6
SCHEMBL25072233 0.72 HTR6 (0.60) MTNR1AAKR1C3AKR1C2EPHX2HTR6
SCHEMBL2686293 0.72 MTNR1A (0.64) MTNR1AMTNR1BAKR1C3AKR1C2PTGS2
SCHEMBL456876 0.71 AKR1C3 (0.60) AKR1C3AKR1C2PTGS2PTGS1CYP1A2
SCHEMBL469567 0.71 AKR1C3 (0.60) AKR1C3AKR1C2PTGS2PTGS1CYP1A2
SCHEMBL456875 0.71 AKR1C3 (0.60) AKR1C3AKR1C2PTGS2PTGS1CYP1A2
SCHEMBL25072182 0.71 HTR6 (0.58) MTNR1AEPHX2HTR6
SCHEMBL11569102 0.71 AKR1C3 (0.65) AKR1C3AKR1C2PTGS2PTGS1CYP1A2
SCHEMBL2005467 0.68 PTGS2 (0.46) MTNR1AMTNR1BAKR1C3AKR1C2PTGS2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160120995-A1 CONJUGATES OF POLYUNSATURATED FATTY ACIDS AND AMINE-CONTAINING COMPOUNDS AND USES THEREOF MEDWELL LAB LTD (IL) 2016-05-05 US disclosed
EP-2613779-A2 CONJUGATES OF POLYUNSATURATED FATTY ACIDS AND AMINE-CONTAINING COMPOUNDS AND USES THEREOF Medwell Laboratories Ltd. (IL) 2013-07-17 EP disclosed
US-20130158070-A1 CONJUGATES OF POLYUNSATURATED FATTY ACIDS AND AMINE-CONTAINING COMPOUNDS AND USES THEREOF MEDWELL LABORATORIES LTD. (IL) 2013-06-20 US disclosed
WO-2012032509-A2 CONJUGATES OF POLYUNSATURATED FATTY ACIDS AND AMINE-CONTAINING COMPOUNDS AND USES THEREOF MEDWELL LABORATORIES LTD. (IL) 2012-03-15 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 (2 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-20130158070-A1 CONJUGATES OF POLYUNSATURATED FATTY ACIDS AND AMINE-CONTAINING COMPOUNDS AND USES THEREOF ALOX5, ALOX15B, ALOX15 MTNR1A 254/4885MTNR1B 243/4885AKR1C3 888/4885
US-20160120995-A1 CONJUGATES OF POLYUNSATURATED FATTY ACIDS AND AMINE-CONTAINING COMPOUNDS AND USES THEREOF ALOX5, ALOX15B, ALOX15 MTNR1A 250/4885MTNR1B 247/4885AKR1C3 918/4885

“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.