SCHEMBL16010034

SCHEMBL16010034

COc1ccc2c(c1)c(CC(=O)OCCCC(=O)OC[C@H]1O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1

nearest known ligand 0.57

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 17/20 0.53
HTR1A P08908 1/20 0.47
PKM P14618 1/20 0.47
PTGS1 P23219 1/20 0.47
GLO1 Q04760 1/20 0.47
HIF1A Q16665 1/20 0.47
CNR2 P34972 1/20 0.46
AKR1C3 P42330 1/20 0.46

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
SCHEMBL16009661 0.95 PTGS2 (0.53) PTGS2HTR1APKMPTGS1GLO1
SCHEMBL16024207 0.95 PTGS2 (0.53) PTGS2HTR1APKMPTGS1GLO1
SCHEMBL16017874 0.92 PTGS2 (0.52) PTGS2HTR1APKMPTGS1GLO1
Tobramycin SCHEMBL16011782 0.86 PTGS2 (0.55) PTGS2HTR1APKMPTGS1GLO1
SCHEMBL16010166 0.72 PTGS2 (0.84) PTGS2HTR1APKMPTGS1GLO1
SCHEMBL19376389 0.72 PTGS2 (0.84) PTGS2HTR1APKMPTGS1GLO1
SCHEMBL6754016 0.71 PTGS2 (0.88) PTGS2HTR1APKMPTGS1GLO1
SCHEMBL29170168 0.70 PTGS2 (0.86) PTGS2HTR1APKMPTGS1GLO1
SCHEMBL13813542 0.69 PTGS2 (1.00) PTGS2HTR1APKMPTGS1GLO1
SCHEMBL12742120 0.69 PTGS2 (0.91) PTGS2HTR1APKMPTGS1GLO1

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-20140256666-A1 ANTIBIOTIC CONJUGATES WITH NONSTEROIDAL ANTI-INFLAMMATORY DRUGS ALLERGAN, INC. (US) 2014-09-11 US claimed
US-20140256666-A1 ANTIBIOTIC CONJUGATES WITH NONSTEROIDAL ANTI-INFLAMMATORY DRUGS ALLERGAN, INC. (US) 2014-09-11 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-20140256666-A1 ANTIBIOTIC CONJUGATES WITH NONSTEROIDAL ANTI-INFLAMMATORY DRUGS MMP17, NAALAD2, DNPEP PTGS2 76/4885HTR1A 3802/4885PKM 3450/4885

“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.