SCHEMBL16921533

SCHEMBL16921533

CC[C@@H]1C[C@H]1C#CC#Cc1ccc(C(=O)O)cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ RARB P10826 7/20 0.41
▸ RARG P13631 7/20 0.41
▸ RARA P10276 3/20 0.38
▸ CYP26A1 O43174 1/20 0.38
▸ CYP3A4 P08684 1/20 0.38
▸ CRABP2 P29373 1/20 0.38
▸ ALDH1A1 P00352 1/20 0.37
▸ ACACB O00763 1/20 0.36
▸ PTPN11 Q06124 1/20 0.36
▸ TP53 P04637 2/20 0.33
▸ TSHR P16473 2/20 0.33
▸ PLA2G4B P0C869 1/20 0.33
▸ HCAR2 Q8TDS4 1/20 0.33
▸ MMP2 P08253 1/20 0.33
▸ MMP9 P14780 1/20 0.33
▸ MMP12 P39900 1/20 0.33
▸ MMP14 P50281 1/20 0.33
▸ MMP15 P51511 1/20 0.33
▸ MMP16 P51512 1/20 0.33
▸ MMP26 Q9NRE1 1/20 0.33

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
SCHEMBL13738717 0.87 RARB (0.39) RARBRARGRARACYP26A1CYP3A4
SCHEMBL31303687 0.87 RARB (0.39) RARBRARGRARACYP26A1CYP3A4
SCHEMBL13738163 0.87 RARB (0.39) RARBRARGRARACYP26A1CYP3A4
SCHEMBL13831258 0.87 RARB (0.39) RARBRARGRARACYP26A1CYP3A4
SCHEMBL17451854 0.87 RARB (0.39) RARBRARGRARACYP26A1CYP3A4
SCHEMBL31303689 0.87 RARB (0.39) RARBRARGRARACYP26A1CYP3A4
SCHEMBL13737615 0.87 RARB (0.39) RARBRARGRARACYP26A1CYP3A4
SCHEMBL16921534 0.85 PTPN11 (0.42) CYP3A4ALDH1A1PTPN11TSHR
SCHEMBL13832184 0.83 RARB (0.37) RARBRARGRARACYP26A1CYP3A4
SCHEMBL16925442 0.83 RARB (0.37) RARBRARGRARACYP26A1CYP3A4

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-20150203444-A1 POLYMORPHS OF N-((S)-3-AMINO-1-(HYDROXYAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-4-(((1R,2R)-2-(HYDROXYMETHYL)CYCLOPROPYL)BUTA-1,3-DIYNYL)BENZAMIDE ACHAOGEN, INC. (US) 2015-07-23 — — 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-20150203444-A1 POLYMORPHS OF N-((S)-3-AMINO-1-(HYDROXYAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-4-(((1R,2R)-2-(HYDROXYMETHYL)CYCLOPROPYL)BUTA-1,3-DIYNYL)BENZAMIDE BBC3, HBG1, CYP1B1 RARB 1381/4885RARG 2142/4885RARA 805/4885

“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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