SCHEMBL280417

SCHEMBL280417

CC(C)C[C@@H](C=O)NC(=O)[C@]1(C)CCC[C@@]2(C)C3=CCC[C@](C)(I)C3CCC12

nearest known ligand 0.37

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ PTGS1 P23219 6/20 0.37
▸ NR1H3 Q13133 6/20 0.34
▸ NR1H2 P55055 5/20 0.34
▸ PTPN1 P18031 1/20 0.34
▸ CAPN1 P07384 1/20 0.30
▸ MMP3 P08254 1/20 0.30
▸ MMP9 P14780 1/20 0.30
▸ MMP8 P22894 1/20 0.30

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
SCHEMBL280416 0.87 PTGS1 (0.39) PTGS1NR1H3NR1H2PTPN1
SCHEMBL280145 0.85 PTGS1 (0.38) PTGS1NR1H3NR1H2PTPN1
SCHEMBL12522438 0.83 PTGS1 (0.39) PTGS1NR1H3NR1H2PTPN1
SCHEMBL12887742 0.82 PTGS1 (0.38) PTGS1NR1H3NR1H2PTPN1
SCHEMBL280439 0.80 PTGS1 (0.51) PTGS1NR1H3NR1H2PTPN1
SCHEMBL280154 0.76 SOD1 (0.47) PTGS1NR1H3NR1H2PTPN1
SCHEMBL280188 0.76 SOD1 (0.47) PTGS1NR1H3NR1H2PTPN1
SCHEMBL10225176 0.76 SOD1 (0.47) PTGS1NR1H3NR1H2PTPN1
SCHEMBL280147 0.75 NR1H3 (0.44) PTGS1NR1H3NR1H2PTPN1
SCHEMBL267187 0.74 PTGS1 (0.41) PTGS1NR1H3NR1H2PTPN1MMP3

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-20120238634-A1 INTERLEUKIN-1 AND TUMOR NECROSIS FACTOR-ALPHA MODULATORS; SYNTHESES OF SUCH MODULATORS AND METHODS OF USING SUCH MODULATORS NEREUS PHARMACEUTICALS, INC. (US) 2012-09-20 — — US disclosed
US-8133915-B2 Interleukin-1 and tumor necrosis factor-α modulators; syntheses of such modulators and methods of using such modulators NEREUS PHARMACEUTICALS, INC. (US) 2012-03-13 — — 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-20120238634-A1 INTERLEUKIN-1 AND TUMOR NECROSIS FACTOR-ALPHA MODULATORS; SYNTHESES OF SUCH MODULATORS AND METHODS OF USING SUCH MODULATORS IL1A, IL1B, TNF PTGS1 20/4885NR1H3 3538/4885NR1H2 2512/4885

“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.

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