Sugi Predict

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SCHEMBL1094665

SCHEMBL1094665

COC(=O)CNc1ccc(/C=C(/C(=O)O)C(C)(C)C)cn1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HCAR3 P49019 8/20 0.38
▸ CYP1A2 P05177 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ HCAR2 Q8TDS4 1/20 0.34
▸ SMN1; SMN2 Q16637 2/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ MEN1 O00255 1/20 0.33
▸ TSHR P16473 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ HSD17B10 Q99714 1/20 0.33
▸ MAPT P10636 1/20 0.33
▸ CA12 O43570 2/20 0.33
▸ CA1 P00915 2/20 0.33
▸ CA2 P00918 2/20 0.33
▸ CA9 Q16790 2/20 0.33
▸ CA14 Q9ULX7 2/20 0.33
▸ ACACB O00763 1/20 0.32
▸ MKNK1 Q9BUB5 1/20 0.32
▸ MKNK2 Q9HBH9 1/20 0.32
▸ EGLN1 Q9GZT9 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
SCHEMBL1094668 1.00 HCAR3 (0.38) HCAR3CYP1A2CYP2C19HCAR2SMN1; SMN2
SCHEMBL1092713 0.76 P4HTM (0.50) HCAR3CYP1A2CYP2C19HCAR2SMN1; SMN2
SCHEMBL1092714 0.76 P4HTM (0.50) HCAR3CYP1A2CYP2C19HCAR2SMN1; SMN2
SCHEMBL23722452 0.76 IDH1 (0.43) SMN1; SMN2KDM4EMEN1KMT2AMAPT
SCHEMBL13719313 0.76 IDH1 (0.43) SMN1; SMN2KDM4EMEN1KMT2AMAPT
Hydrochloric Acid SCHEMBL1092977 0.75 GCK (0.49) HCAR3CYP1A2CYP2C19SMN1; SMN2KDM4E
Hydrochloric Acid SCHEMBL1092980 0.75 GCK (0.49) HCAR3CYP1A2CYP2C19SMN1; SMN2KDM4E
SCHEMBL1094662 0.74 CYP1A2 (0.42) CYP1A2CYP2C19SMN1; SMN2KDM4EMEN1
SCHEMBL1768858 0.73 GABRP (0.42) SMN1; SMN2KDM4EHSD17B10MKNK1MKNK2
SCHEMBL1768859 0.73 GABRP (0.42) SMN1; SMN2KDM4EHSD17B10MKNK1MKNK2

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-8153652-B2 Fab I inhibitors AFFINIUM PHARMACEUTICALS, INC. (CA) 2012-04-10 — — US disclosed
US-20120010127-A1 Compositions Comprising Multiple Bioactive Agents, and Methods of Using the Same BERMAN JUDD M (CA) 2012-01-12 — — US disclosed
US-20110098277-A1 Fab I Inhibitors DEBIOPHARM INTERNATIONAL SA (CH) 2011-04-28 — — US disclosed
US-7879872-B2 comprising (E)-N-methyl-N-(3-methylbenzofuran-2-ylmethyl)-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylamide or pharmaceutically acceptable salts thereof; and gentamicin; wherein combination has an fractional inhibitory coconcentration index value of 0.3 against S. aureus 29213 AFFINIUM PHARMACEUTICALS, INC. (CA) 2011-02-01 — — 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 (2 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-20120010127-A1 Compositions Comprising Multiple Bioactive Agents, and Methods of Using the Same DBI, SERPINB1, CTSF HCAR3 2451/4885CYP1A2 4231/4885CYP2C19 4348/4885
US-20110098277-A1 Fab I Inhibitors SERPINB1, TMBIM6, GDI2 HCAR3 2807/4885CYP1A2 3864/4885CYP2C19 3732/4885

“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.