SCHEMBL6631370

SCHEMBL6631370

CC(=O)N[C@H](CS)C(=O)OCCCCO[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 4/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
KDM4E B2RXH2 1/20 0.44
MAPT P10636 1/20 0.44
THRB P10828 1/20 0.44
ALOX15 P16050 1/20 0.44
NFKB1 P19838 1/20 0.44
THPO P40225 1/20 0.44
RECQL P46063 1/20 0.44
BLM P54132 1/20 0.44
CA12 O43570 1/20 0.36
CA1 P00915 1/20 0.36
CA2 P00918 1/20 0.36
CA4 P22748 1/20 0.36
CA9 Q16790 1/20 0.36
PTGS1 P23219 1/20 0.30
TTPA P49638 1/20 0.30
ALDH1A1 P00352 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
SCHEMBL4957168 1.00 PTGS2 (0.44) PTGS2SMN1; SMN2KDM4EMAPTTHRB
SCHEMBL13397045 0.86 CA12 (0.36) PTGS2CA12CA1CA2CA4
Ibuprofen SCHEMBL7573168 0.81 PTGS2 (0.48) PTGS2NFKB1BLMPTGS1
SCHEMBL3051431 0.80 KDM4E (0.50) PTGS2SMN1; SMN2KDM4EMAPTTHRB
SCHEMBL3051429 0.80 KDM4E (0.50) PTGS2SMN1; SMN2KDM4EMAPTTHRB
SCHEMBL4959876 0.80 ITGB1 (0.37) PTGS2SMN1; SMN2KDM4EMAPTTHRB
SCHEMBL110903 0.79 KDM4E (0.49) PTGS2SMN1; SMN2KDM4EMAPTTHRB
SCHEMBL3050141 0.79 KDM4E (0.49) PTGS2SMN1; SMN2KDM4EMAPTTHRB
SCHEMBL7576555 0.79 SMN1; SMN2 (0.49) PTGS2SMN1; SMN2KDM4EMAPTTHRB
SCHEMBL112448 0.79 KDM4E (0.49) PTGS2SMN1; SMN2KDM4EMAPTTHRB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1417165-A2 DRUGS FOR CHRONIC PAINS Nicox S.A. (FR) 2004-05-12 EP claimed
WO-2003000642-A2 DRUGS FOR CHRONIC PAINS NICOX S.A. (FR) 2003-01-03 WO claimed
WO-2002092072-A2 DRUGS FOR THE TREATMENT OF THE ALZHEIMER DISEASE NICOX S.A. (FR) 2002-11-21 WO claimed
US-20040171682-A1 Drugs for chronic pains NICOX S.A. (FR) 2004-09-02 US disclosed
EP-1417165-A2 DRUGS FOR CHRONIC PAINS Nicox S.A. (FR) 2004-05-12 EP disclosed
WO-2003000642-A2 DRUGS FOR CHRONIC PAINS NICOX S.A. (FR) 2003-01-03 WO disclosed
WO-2003000643-A1 NITRATE ESTER DERIVATIVES USEFUL FOR PREPARING DRUGS FOR EPILEPSY NICOX S.A. (FR) 2003-01-03 WO disclosed
WO-2002092072-A2 DRUGS FOR THE TREATMENT OF THE ALZHEIMER DISEASE NICOX S.A. (FR) 2002-11-21 WO 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-20040171682-A1 Drugs for chronic pains OPRD1, OPRK1, OPRL1 PTGS2 167/4885SMN1; SMN2 1127/4885KDM4E 4186/4885

“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.