SCHEMBL13385016

SCHEMBL13385016

O=C(O)c1cc([N+](=O)[O-])c(Cl)c2c1OCCCO2

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 2/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
ALDH1A1 P00352 4/20 0.37
CASP6 P55212 1/20 0.37
DTYMK P23919 1/20 0.37
CYP1A2 P05177 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C19 P33261 1/20 0.36
FABP4 P15090 1/20 0.36
CDK2 P24941 3/20 0.35
TSHR P16473 2/20 0.35
CYP3A4 P08684 1/20 0.34
HPGD P15428 1/20 0.34
ALOX15 P16050 1/20 0.34
HIF1A Q16665 1/20 0.34
TXNRD1 Q16881 1/20 0.34
TXNRD3 Q86VQ6 1/20 0.34
TXNRD2 Q9NNW7 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
VCAM1 P19320 1/20 0.34

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
SCHEMBL13385021 0.94 ALDH1A1 (0.42) GPR35SMN1; SMN2ALDH1A1CASP6DTYMK
SCHEMBL13603027 0.83 SMN1; SMN2 (0.44) GPR35SMN1; SMN2ALDH1A1CASP6DTYMK
SCHEMBL13315461 0.79 SMN1; SMN2 (0.44) SMN1; SMN2ALDH1A1TSHRCYP3A4HPGD
SCHEMBL13385019 0.78 PDGFRB (0.43) GPR35ALDH1A1TDP1VCAM1KDM4E
SCHEMBL13603007 0.77 ALDH1A1 (0.42) GPR35SMN1; SMN2ALDH1A1CASP6DTYMK
SCHEMBL12603011 0.73 GPR35 (0.53) GPR35ALDH1A1CASP6DTYMKCYP1A2
SCHEMBL6369270 0.72 SMN1; SMN2 (0.45) SMN1; SMN2ALDH1A1CASP6CDK2CYP3A4
SCHEMBL11260743 0.72 MAPT (0.41) SMN1; SMN2ALDH1A1DTYMKCYP1A2CYP2C19
SCHEMBL30160831 0.71 DTYMK (0.45) ALDH1A1CASP6DTYMKCDK2TSHR
SCHEMBL27175803 0.71 DTYMK (0.45) ALDH1A1CASP6DTYMKCDK2TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8334304-B2 Aminosulfonyl substituted 4-(aminomethyl)-piperidine benzamides as 5HT4-antagonists JANSSEN PHARMACEUTICA N.V. (BE) 2012-12-18 US disclosed
US-8334304-B2 Aminosulfonyl substituted 4-(aminomethyl)-piperidine benzamides as 5HT4-antagonists JANSSEN PHARMACEUTICA N.V. (BE) 2012-12-18 US disclosed
US-20100087483-A1 Aminosulfonyl Substituted 4-(Aminomethyl)-Piperidine Benzamides As 5HT 4-Antagonists BOSMANS JEAN-PAUL RENE MARIE ANDRE 2010-04-08 US disclosed
US-20100087483-A1 Aminosulfonyl Substituted 4-(Aminomethyl)-Piperidine Benzamides As 5HT 4-Antagonists BOSMANS JEAN-PAUL RENE MARIE ANDRE 2010-04-08 US disclosed
US-7652040-B2 gastrointestinal disorders hypermotility, irritable bowel syndrome, constipation or diarrhea JANSSEN PHARMACEUTICA N.V. (BE) 2010-01-26 US disclosed
US-7638535-B2 (3S)-trans)-8-methyl-3,4-dihydro-2H-benzo[b][1,4]dioxepine-6-carboxylic acid [3-hydroxy-1-(3-methoxy-propyl)-piperidin-4-ylmethyl]-amide; hypermotility, irritable bowel syndrome, constipation or diarrhea predominant IDS, pain and non-pain predominant IBS and bowel hypersensitivity JANSSEN PHARMACEUTICA N.V. (BE) 2009-12-29 US disclosed
US-7638535-B2 (3S)-trans)-8-methyl-3,4-dihydro-2H-benzo[b][1,4]dioxepine-6-carboxylic acid [3-hydroxy-1-(3-methoxy-propyl)-piperidin-4-ylmethyl]-amide; hypermotility, irritable bowel syndrome, constipation or diarrhea predominant IDS, pain and non-pain predominant IBS and bowel hypersensitivity JANSSEN PHARMACEUTICA N.V. (BE) 2009-12-29 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-20100087483-A1 Aminosulfonyl Substituted 4-(Aminomethyl)-Piperidine Benzamides As 5HT 4-Antagonists HTR4, HTR2B, HTR2C GPR35 512/4885SMN1; SMN2 1464/4885ALDH1A1 1067/4885

“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.