SCHEMBL5963451

SCHEMBL5963451

N#Cc1ccc(CC[N+](=O)[O-])c(F)c1F

nearest known ligand 0.35

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.35
VCAM1 P19320 3/20 0.35
CYP3A4 P08684 2/20 0.33
CYP2C19 P33261 2/20 0.33
CYP1A2 P05177 1/20 0.33
KCNJ1 P48048 1/20 0.32
POLB P06746 1/20 0.31
MAPT P10636 1/20 0.30
CYP2D6 P10635 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
SCHEMBL8299347 0.74 TRPV4 (0.41) ALDH1A1VCAM1CYP3A4CYP2C19CYP1A2
SCHEMBL9723274 0.74 AR (0.40) KCNJ1
SCHEMBL9723151 0.73 AR (0.37) KCNJ1
SCHEMBL16428424 0.73 TRPV4 (0.35) KCNJ1
SCHEMBL29212552 0.73 TRPV4 (0.32) ALDH1A1KCNJ1
SCHEMBL6646922 0.71 TRPV4 (0.36) ALDH1A1
SCHEMBL22009905 0.70 VCAM1 (0.51) ALDH1A1VCAM1CYP1A2POLBMAPT
SCHEMBL9723171 0.70 TYR (0.41) ALDH1A1CYP3A4MAPT
SCHEMBL24108203 0.70 CYP11B1 (0.37) ALDH1A1
SCHEMBL20607571 0.70 CYP11B1 (0.37) CYP2C19

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-7119073-B2 Peptides and their use as inhibitors of hepatitis C virus ns3 protease ISTITUTO DI RICERCHE DI BIOLOGIA MOLECOLARE P. ANGELETTI SPA (IT) 2006-10-10 US disclosed
US-20040142876-A1 Peptides and their use as inhibitors of hepatitis c virus ns3 protease ISTITUTO DI RICERCHE DI BIOLOGIA MOLECOLARE P ANGELETTI SPA (IT) 2004-07-22 US disclosed
EP-1392721-A1 PEPTIDES AND THEIR USE AS INHIBITORS OF HEPATITIS C VIRUS NS3 PROTEASE ISTITUTO DI RICERCHE DI BIOLOGIA MOLECOLARE P. ANGELETTI S.P.A. (IT) 2004-03-03 EP disclosed
WO-2002079234-A1 PEPTIDES AND THEIR USE AS INHIBITORS OF HEPATITIS C VIRUS NS3 PROTEASE ISTITUTO DI RICERCHE DI BIOLOGIA MOLECOLARE P. ANGELETTI SPA (IT) 2002-10-10 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-20040142876-A1 Peptides and their use as inhibitors of hepatitis c virus ns3 protease CTRL, VIP, CTSC ALDH1A1 2261/4885VCAM1 2273/4885CYP3A4 468/4885

“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.