Sugi Predict

Sugi Predict / Compounds / SCHEMBL2161089

SCHEMBL2161089

SCHEMBL2161089

CC(C(=O)O)c1c[nH]nn1

nearest known ligand 0.33

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 8/20 0.33
▸ POLB P06746 1/20 0.33
▸ PTGS1 P23219 7/20 0.32
▸ AKR1C3 P42330 4/20 0.32
▸ AKR1C2 P52895 3/20 0.32
▸ TSHR P16473 2/20 0.32
▸ SLC22A6 Q4U2R8 2/20 0.32
▸ CDC42 P60953 1/20 0.32
▸ RAC1 P63000 1/20 0.32
▸ CYP1A2 P05177 1/20 0.32
▸ LMNA P02545 2/20 0.32
▸ CYP2C9 P11712 2/20 0.32
▸ CXCR1 P25024 2/20 0.32
▸ CXCR2 P25025 2/20 0.32
▸ ALB P02768 1/20 0.32
▸ ESR1 P03372 1/20 0.32
▸ ALOX5 P09917 1/20 0.32
▸ RARB P10826 1/20 0.32
▸ ADRB3 P13945 1/20 0.32
▸ NFKB1 P19838 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
Hydrochloric Acid SCHEMBL29604330 0.98 POLB (0.33) PTGS2POLBPTGS1AKR1C3AKR1C2
SCHEMBL12076533 0.82 EPHX1 (0.33) —
SCHEMBL16145065 0.79 SRC (0.33) —
SCHEMBL30003457 0.78 LMNA (0.35) POLBLMNABLM
SCHEMBL10761856 0.76 AKR1C3 (0.36) PTGS1AKR1C3AKR1C2HCAR3
SCHEMBL2645752 0.74 — —
SCHEMBL31234346 0.74 — —
SCHEMBL19859577 0.73 — —
SCHEMBL4139716 0.72 L3MBTL1 (0.39) POLBTSHRCYP1A2CYP2C9
SCHEMBL28710531 0.71 L3MBTL1 (0.33) LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8372873-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-02-12 — — US disclosed
US-20110182856-A1 INHIBITORS OF SERINE PROTEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-28 — — US disclosed
US-7985762-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-26 — — US disclosed
US-20110165120-A1 INHIBITORS OF SERINE PROTEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-07 — — US disclosed
US-20070179167-A1 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED 2007-08-02 — — US disclosed
US-4109001-A ANTIINFLAMMATORY AGENTS, ANALGESICS MILES LABORATORIES, INC. (US) 1978-08-22 — — 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 (3 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-20110165120-A1 INHIBITORS OF SERINE PROTEASES PRSS1, PRSS3, PRSS2 PTGS2 2947/4885POLB 3945/4885PTGS1 1178/4885
US-20070179167-A1 Inhibitors of serine proteases PRSS1, PRSS3, PRSS2 PTGS2 2947/4885POLB 3945/4885PTGS1 1178/4885
US-20110182856-A1 INHIBITORS OF SERINE PROTEASES PRSS1, SPINT2, PRSS2 PTGS2 2689/4885POLB 4161/4885PTGS1 1303/4885

“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.