SCHEMBL349323

SCHEMBL349323

N[C@@H](Cc1cccc(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C[C@H](NC(=O)C[C@H](C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)c1ccccc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 1/20 0.36
ITGA2 P17301 1/20 0.36
MMP2 P08253 1/20 0.36
LMNA P02545 1/20 0.36
KMO O15229 1/20 0.35
MAPK1 P28482 1/20 0.34
PSMB11 A5LHX3 1/20 0.34
PSMD11 O00231 1/20 0.34
PSMD12 O00232 1/20 0.34
PSMD14 O00487 1/20 0.34
PSMA7 O14818 1/20 0.34
PSMD3 O43242 1/20 0.34
PSMC3 P17980 1/20 0.34
PSMB1 P20618 1/20 0.34
PSMA1 P25786 1/20 0.34
PSMA2 P25787 1/20 0.34
PSMA3 P25788 1/20 0.34
PSMA4 P25789 1/20 0.34
PSMB8 P28062 1/20 0.34
PSMB9 P28065 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
SCHEMBL347285 0.92 ITGB3 (0.42) ITGB3ITGA2MMP2LMNAMAPK1
SCHEMBL4455801 0.85 MMP2 (0.45) MMP2KMOMAPK1
SCHEMBL4462369 0.80 ITGB3 (0.47) ITGB3ITGA2LMNA
SCHEMBL3681590 0.80 ITGB3 (0.47) ITGB3ITGA2LMNA
SCHEMBL3679858 0.74 CA2 (0.48) ITGB3ITGA2MAPK1ACEECE1
SCHEMBL349307 0.71 ITGB3 (0.58) ITGB3ITGA2LMNA
SCHEMBL349308 0.71 ITGB3 (0.58) ITGB3ITGA2LMNA
SCHEMBL8421592 0.70 MMP2 (0.58) MMP2LMNAACE
SCHEMBL350064 0.68 ITGB3 (0.62) ITGB3ITGA2LMNA
SCHEMBL350063 0.68 ITGB3 (0.62) ITGB3ITGA2LMNA

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-20120015443-A1 NOVEL CHIRAL SELECTORS AND STATIONARY PHASES FOR SEPARATING ENANTIOMER MIXTURES EVONIK DEGUSSA GMBH (DE) 2012-01-19 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-20120015443-A1 NOVEL CHIRAL SELECTORS AND STATIONARY PHASES FOR SEPARATING ENANTIOMER MIXTURES BCAT2, BCAT1, SLC43A1 ITGB3 3802/4885ITGA2 3095/4885MMP2 4282/4885

“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.