SCHEMBL4442998

SCHEMBL4442998

CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)N1CSCC1C#N

nearest known ligand 0.46

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CTSL P07711 2/20 0.45
CTSS P25774 1/20 0.45
CTSK P43235 1/20 0.45
HDAC1 Q13547 1/20 0.40
HDAC8 Q9BY41 1/20 0.40
TACR1 P25103 2/20 0.40
ITGB2 P05107 1/20 0.40
ICAM1 P05362 1/20 0.40
ITGAL P20701 1/20 0.40
MAPT P10636 2/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
NQO2 P16083 1/20 0.39
DPP4 P27487 1/20 0.39
ACE P12821 1/20 0.39
TP53 P04637 1/20 0.39
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
SCN9A Q15858 1/20 0.38

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
SCHEMBL4110240 0.88 DPP4 (0.46) CTSLCTSSCTSKDPP4
SCHEMBL8243903 0.87 CTSL (0.47) CTSLCTSSCTSKHDAC1HDAC8
SCHEMBL4104230 0.82 DPP4 (0.49) ITGB2ICAM1ITGALMAPTNQO2
SCHEMBL4179160 0.82 DPP4 (0.49) ITGB2ICAM1ITGALMAPTNQO2
SCHEMBL4179156 0.82 DPP4 (0.49) ITGB2ICAM1ITGALMAPTNQO2
SCHEMBL4100904 0.82 DPP4 (0.45) CTSLCTSSCTSKDPP4SCN9A
Trifluoroacetic Acid SCHEMBL4165385 0.81 DPP4 (0.47) MAPTNQO2DPP4KMT2A
SCHEMBL4167934 0.79 CCKBR (0.44) CTSLMEN1KMT2ASCN9A
SCHEMBL4171190 0.79 ACE (0.57) CTSLCTSSCTSKTACR1ITGB2
SCHEMBL4113549 0.79 TACR1 (0.55) CTSLCTSSCTSKTACR1MAPT

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 1 patent. 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

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 CTSL 394/4885CTSS 1084/4885CTSK 1113/4885

“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.