SCHEMBL3376066

SCHEMBL3376066

COc1cc(F)c2nccc([C@@H](O)[C@H](O)[C@H]3CC[C@H](NC(=O)C=Cc4cc(F)ccc4F)CC3)c2c1

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 2/20 0.38
DRD2 P14416 1/20 0.36
DRD3 P35462 1/20 0.36
KCNH2 Q12809 1/20 0.35
IDO1 P14902 1/20 0.34
SLC2A1 P11166 3/20 0.33
CCR2 P41597 3/20 0.33
CASP3 P42574 1/20 0.33
CDK9 P50750 1/20 0.33
CASP7 P55210 1/20 0.33
USP30 Q70CQ3 1/20 0.33
CCNC P24863 1/20 0.33
CDK8 P49336 1/20 0.33
NFE2L2 Q16236 1/20 0.32

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
SCHEMBL3374581 1.00 PTGS2 (0.38) PTGS2DRD2DRD3KCNH2IDO1
SCHEMBL3376061 1.00 PTGS2 (0.38) PTGS2DRD2DRD3KCNH2IDO1
SCHEMBL3376060 1.00 PTGS2 (0.38) PTGS2DRD2DRD3KCNH2IDO1
SCHEMBL3378207 0.94 SLC2A1 (0.34) PTGS2DRD2DRD3KCNH2SLC2A1
SCHEMBL3377824 0.86 SLC2A1 (0.36) KCNH2IDO1SLC2A1CDK9NFE2L2
SCHEMBL3377827 0.86 SLC2A1 (0.36) KCNH2IDO1SLC2A1CDK9NFE2L2
SCHEMBL3377820 0.86 SLC2A1 (0.36) KCNH2IDO1SLC2A1CDK9NFE2L2
SCHEMBL3377688 0.86 SLC2A1 (0.36) KCNH2IDO1SLC2A1CDK9NFE2L2
SCHEMBL3373217 0.77 CRHR1 (0.36) DRD2DRD3KCNH2IDO1CDK9
SCHEMBL3452969 0.77 CRHR1 (0.36) DRD2DRD3KCNH2IDO1CDK9

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-20090005368-A1 such as 6-({trans-4-[(1R)-1-hydroxy-2-(3-methoxy-quinolin-5-yl)-ethyl]-cyclohexylamino}-methyl)-4H-pyrido[3,2-b][1,4]thiazin-3-one for treating infections from Streptococcus pneumoniae, Haemophilus influenzae, Moraxella, Staphylococcus, Enterococcus ACTELION PHARMACEUTICALS LTD. (CH) 2009-01-01 US claimed
EP-1987040-B1 ETHANOL OR 1,2-ETHANEDIOL CYCLOHEXYL ANTIBIOTIC DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2010-11-10 EP disclosed
US-7820655-B2 Ethanol or 1,2-ethanediol cyclohexyl antibiotic derivatives ACTELION PHARMACEUTICALS LTD. (CH) 2010-10-26 US disclosed
US-20090005368-A1 such as 6-({trans-4-[(1R)-1-hydroxy-2-(3-methoxy-quinolin-5-yl)-ethyl]-cyclohexylamino}-methyl)-4H-pyrido[3,2-b][1,4]thiazin-3-one for treating infections from Streptococcus pneumoniae, Haemophilus influenzae, Moraxella, Staphylococcus, Enterococcus ACTELION PHARMACEUTICALS LTD. (CH) 2009-01-01 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-20090005368-A1 such as 6-({trans-4-[(1R)-1-hydroxy-2-(3-methoxy-quinolin-5-yl)-ethyl]-cyclohexylamino}-methyl)-4H-pyrido[3,2-b][1,4]thiazin-3-one for treating infections from Streptococcus pneumoniae, Haemophilus influenzae, Moraxella, Staphylococcus, Enterococcus RBPJ, RXRA, MRPL21 PTGS2 2880/4885DRD2 323/4885DRD3 177/4885

“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.