SCHEMBL4113549

SCHEMBL4113549

COC(=O)C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NC(=O)OC(C)(C)C

nearest known ligand 0.55

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 2/20 0.55
CTSL P07711 2/20 0.50
NQO2 P16083 1/20 0.50
CTSS P25774 1/20 0.50
CTSK P43235 1/20 0.50
MAPT P10636 2/20 0.49
SCN9A Q15858 2/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
ACE P12821 1/20 0.48
TP53 P04637 1/20 0.48
MEN1 O00255 1/20 0.47
HCRTR1 O43613 1/20 0.47
KMT2A Q03164 1/20 0.47

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
SCHEMBL4171190 0.91 ACE (0.57) TACR1CTSLNQO2CTSSCTSK
SCHEMBL4107361 0.87 NQO2 (0.53) TACR1CTSLNQO2CTSSCTSK
SCHEMBL7867838 0.85 NQO2 (0.53) NQO2
SCHEMBL21310053 0.85 TACR1 (0.62) TACR1CTSLCTSSCTSKMAPT
SCHEMBL5123229 0.85 TACR1 (0.62) TACR1CTSLCTSSCTSKMAPT
SCHEMBL14032553 0.85 TACR1 (0.64) TACR1CTSLCTSSCTSKMAPT
SCHEMBL5123222 0.85 TACR1 (0.62) TACR1CTSLCTSSCTSKMAPT
SCHEMBL17961907 0.84 TACR1 (0.59) TACR1CTSLCTSSCTSKMAPT
SCHEMBL31725820 0.84 TACR1 (0.61) TACR1CTSLNQO2CTSSCTSK
SCHEMBL31277956 0.84 TACR1 (0.61) TACR1CTSLCTSSCTSKMAPT

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-20090149504-A1 Novel 5-Substituted Indole Derivatives As Dipeptidyl Peptidase IV (DPP-IV) Inhibitors AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2009-06-11 US disclosed
EP-1912706-A4 NOVEL 5-SUBSTITUTED INDOLE DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV (DPP-IV) INHIBITORS AURIGENE DISCOVERY TECHNOLOGIE (IN) 2009-05-27 EP disclosed
EP-1912706-A2 NOVEL 5-SUBSTITUTED INDOLE DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV (DPP-IV) INHIBITORS Aurigene Discovery Technologies Limited (IN) 2008-04-23 EP disclosed
WO-2006134613-A2 NOVEL 5-SUBSTITUTED INDOLE DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV (DPP-IV) INHIBITORS AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2006-12-21 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-20090149504-A1 Novel 5-Substituted Indole Derivatives As Dipeptidyl Peptidase IV (DPP-IV) Inhibitors DPP4, DPP3, DPP7 TACR1 528/4885CTSL 394/4885NQO2 1024/4885

“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.