SCHEMBL2001981

SCHEMBL2001981

O=C(O)c1ccc(SCCO)c([N+](=O)[O-])c1

nearest known ligand 0.72

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
APEX1 P27695 1/20 0.72
CA2 P00918 2/20 0.60
CASP6 P55212 1/20 0.57
ALDH1A1 P00352 4/20 0.55
MAPT P10636 2/20 0.55
TSHR P16473 2/20 0.53
LMNA P02545 1/20 0.53
TDP1 Q9NUW8 1/20 0.50
HCAR3 P49019 7/20 0.49

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
SCHEMBL8427051 0.90 CA2 (0.62) APEX1CA2ALDH1A1MAPTLMNA
SCHEMBL1996412 0.87 APEX1 (0.70) APEX1CA2CASP6ALDH1A1MAPT
SCHEMBL8422374 0.85 APEX1 (0.71) APEX1CA2CASP6ALDH1A1MAPT
SCHEMBL8102330 0.83 HPGD (0.60) APEX1CA2ALDH1A1MAPTLMNA
SCHEMBL8215970 0.83 APEX1 (0.65) APEX1CASP6ALDH1A1MAPTTSHR
SCHEMBL1025382 0.81 APEX1 (0.69) APEX1CASP6ALDH1A1MAPTTSHR
SCHEMBL832001 0.80 ALDH1A1 (0.71) CA2ALDH1A1MAPTTSHRTDP1
SCHEMBL12291532 0.79 CA2 (0.63) APEX1CA2ALDH1A1MAPTTDP1
SCHEMBL8285548 0.79 CA2 (0.63) APEX1CA2ALDH1A1MAPTTSHR
SCHEMBL11876450 0.79 CA2 (0.68) APEX1CA2ALDH1A1MAPTTSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7960376-B2 Benzo-fused heterocycles CARA THERAPEUTICS, INC. (US) 2011-06-14 US disclosed
US-20090075973-A1 BENZO-FUSED HETEROCYCLES CARA THERAPEUTICS, INC. (US) 2009-03-19 US disclosed
WO-2009035997-A2 BENZO-FUSED HETEROCYCLES CARA THERAPEUTICS, INC. (US) 2009-03-19 WO disclosed
US-5101069-A PROCESS FOR THE PREPARATION OF HYDROXYETHYLSULFONYLNITRO- AND HYDROXYETHYLSULFONYLAMINO-BENZOIC ACIDS HOECHST AKTIENGESELLSCHAFT (DE) 1992-03-31 US disclosed
US-4960929-A Chemical intermediate for making fiber reactive azo dyes HOECHST AKTIENGESELLSCHAFT (DE) 1990-10-02 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-20090075973-A1 BENZO-FUSED HETEROCYCLES CNR1, CNR2, TRPV1 APEX1 4287/4885CA2 743/4885CASP6 2257/4885

“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.