SCHEMBL18258592

SCHEMBL18258592

COc1ccc2c(ccn2C(C)C(=O)O)c1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 6/20 0.54
AKR1C2 P52895 6/20 0.54
PTGS2 P35354 3/20 0.54
PTGS1 P23219 3/20 0.54
TSHR P16473 2/20 0.54
CDC42 P60953 1/20 0.54
RAC1 P63000 1/20 0.54
CYP1A2 P05177 1/20 0.54
SLC22A6 Q4U2R8 1/20 0.54
HTR2C P28335 1/20 0.50
SLC6A2 P23975 1/20 0.50
SLC6A4 P31645 1/20 0.50
KDM4E B2RXH2 1/20 0.48
ALDH1A1 P00352 1/20 0.48
HPGD P15428 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
HSD17B10 Q99714 1/20 0.48
TUBB1 Q9H4B7 1/20 0.47
L3MBTL1 Q9Y468 2/20 0.47
POLB P06746 1/20 0.47

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
SCHEMBL18258591 1.00 AKR1C3 (0.54) AKR1C3AKR1C2PTGS2PTGS1TSHR
SCHEMBL2000849 0.83 PPARA (0.42) AKR1C3AKR1C2PTGS2PTGS1TSHR
SCHEMBL597518 0.81 HTR2C (0.58) AKR1C3AKR1C2PTGS2PTGS1TSHR
SCHEMBL1998775 0.81 NPC1 (0.44) AKR1C3AKR1C2PTGS2PTGS1TSHR
SCHEMBL2002039 0.80 SRD5A2 (0.55) CYP1A2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL2000563 0.80 ITGB3 (0.44) AKR1C3AKR1C2
SCHEMBL2002036 0.80 SRD5A2 (0.55) CYP1A2KDM4EALDH1A1HPGDHSD17B10
SCHEMBL2002647 0.80 PTGS2 (0.38) PTGS2KDM4EALDH1A1SMN1; SMN2HSD17B10
SCHEMBL6258605 0.80 HTR2A (0.45) PTGS2HTR2CSLC6A2SLC6A4ALDH1A1
SCHEMBL22798770 0.79 SLC6A2 (0.48) PTGS2TSHRHTR2CSLC6A2SLC6A4

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
EP-3098217-B1 METHOD FOR PRODUCING OPTICALLY ACTIVE CARBOXYLIC ACID ESTER UNIV TOKYO SCIENCE FOUND (JP) 2018-04-25 EP disclosed
US-9796640-B2 Method for producing optically active carboxylic acid ester TOKYO UNIVERSITY OF SCIENCE FOUNDATION (JP) 2017-10-24 US disclosed
US-20170008820-A1 METHOD FOR PRODUCING OPTICALLY ACTIVE CARBOXYLIC ACID ESTER TOKYO UNIVERSITY OF SCIENCE FOUNDATION (JP) 2017-01-12 US disclosed
EP-3098217-A1 METHOD FOR PRODUCING OPTICALLY ACTIVE CARBOXYLIC ACID ESTER Tokyo University of Science Foundation (JP) 2016-11-30 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 (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-20170008820-A1 METHOD FOR PRODUCING OPTICALLY ACTIVE CARBOXYLIC ACID ESTER ADH1A, ALDH1A2, ADH1C AKR1C3 38/4885AKR1C2 55/4885PTGS2 791/4885

“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.