SCHEMBL1591360

SCHEMBL1591360

CCC(C(=O)O)c1ccc(N2C(=O)c3c(c(OCc4ccccc4)c4ccccc4c3OCc3ccccc3)C2=O)c(F)c1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTGER4 P35408 8/20 0.42
AKR1C3 P42330 10/20 0.42
AKR1C2 P52895 10/20 0.42
CYP1A2 P05177 1/20 0.41
CYP2D6 P10635 1/20 0.41
USP2 O75604 1/20 0.36
ALDH1A1 P00352 1/20 0.36
TSHR P16473 1/20 0.36
HSD17B10 Q99714 1/20 0.36
AKR1C1 Q04828 1/20 0.35
PTGS1 P23219 1/20 0.35
HTR1A P08908 1/20 0.35
ADRA1A P35348 1/20 0.35

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
SCHEMBL1591298 0.97 PTGER4 (0.47) PTGER4AKR1C3AKR1C2CYP1A2CYP2D6
SCHEMBL1590570 0.95 PTGER4 (0.40) PTGER4AKR1C3AKR1C2CYP1A2CYP2D6
SCHEMBL1591540 0.95 PTGER4 (0.39) PTGER4AKR1C3AKR1C2CYP1A2CYP2D6
SCHEMBL2299558 0.91 PTGER4 (0.48) PTGER4AKR1C3AKR1C2CYP1A2CYP2D6
SCHEMBL2299042 0.89 AKR1C3 (0.43) PTGER4AKR1C3AKR1C2CYP1A2CYP2D6
SCHEMBL1590264 0.89 PTGER4 (0.42) PTGER4AKR1C3AKR1C2CYP1A2CYP2D6
SCHEMBL1590655 0.87 PTGER4 (0.45) PTGER4AKR1C3AKR1C2CYP1A2CYP2D6
SCHEMBL2299894 0.86 AKR1C3 (0.43) PTGER4AKR1C3AKR1C2CYP1A2CYP2D6
SCHEMBL1590574 0.86 AKR1C3 (0.43) PTGER4AKR1C3AKR1C2CYP1A2CYP2D6
SCHEMBL1589945 0.86 PTGER4 (0.45) PTGER4AKR1C3AKR1C2CYP1A2CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110092561-A1 BENZOISOINDOLE DERIVATIVES FOR THE TREATMENT OF PAIN GLAXO GROUP LIMITED (GB) 2011-04-21 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-20110092561-A1 BENZOISOINDOLE DERIVATIVES FOR THE TREATMENT OF PAIN OPRK1, OPRD1, OPRL1 PTGER4 106/4885AKR1C3 885/4885AKR1C2 1676/4885

“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.