SCHEMBL904335

SCHEMBL904335

Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21

nearest known ligand 0.48

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
SCN9A Q15858 6/20 0.48
CYP1A2 P05177 2/20 0.46
CYP2C8 P10632 1/20 0.46
HTR2A P28223 1/20 0.44
CYP3A4 P08684 10/20 0.43
CYP2C19 P33261 10/20 0.43
CYP2C9 P11712 3/20 0.43
CYP2D6 P10635 1/20 0.41
PRKCA P17252 1/20 0.41
MMP12 P39900 1/20 0.41

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
SCHEMBL6368381 0.91 SCN9A (0.48) SCN9ACYP1A2CYP2C8HTR2ACYP3A4
SCHEMBL903153 0.89 SCN9A (0.48) SCN9ACYP1A2HTR2ACYP3A4CYP2C19
SCHEMBL5517804 0.89 HTR2A (0.52) SCN9ACYP1A2HTR2ACYP3A4CYP2C19
SCHEMBL12051142 0.89 SCN9A (0.52) SCN9ACYP1A2CYP2C8HTR2ACYP3A4
SCHEMBL15294529 0.84 SCN9A (0.45) SCN9ACYP1A2CYP2C8HTR2ACYP3A4
SCHEMBL6367989 0.84 SCN9A (0.40) SCN9ACYP1A2CYP2C8HTR2ACYP3A4
SCHEMBL13006934 0.81 SCN9A (0.49) SCN9ACYP1A2HTR2ACYP3A4CYP2C19
SCHEMBL899942 0.81 SCN9A (0.42) SCN9ACYP3A4CYP2C19CYP2C9CYP2D6
SCHEMBL4431910 0.81 CYP3A4 (0.58) SCN9ACYP1A2HTR2ACYP3A4CYP2C19
SCHEMBL2276096 0.80 SCN9A (0.44) SCN9ACYP3A4CYP2C19CYP2C9CYP2D6

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 51 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140057928-A1 SOLID STATE FORMS OF A POTENT HCV INHIBITOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-02-27 US disclosed
US-20140057928-A1 SOLID STATE FORMS OF A POTENT HCV INHIBITOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-02-27 US disclosed
US-20130288957-A1 ORAL COMBINATION THERAPY FOR TREATING HCV INFECTION IN SPECIFIC PATIENT SUBGENOTYPE POPULATIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-10-31 US disclosed
US-20130288957-A1 ORAL COMBINATION THERAPY FOR TREATING HCV INFECTION IN SPECIFIC PATIENT SUBGENOTYPE POPULATIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-10-31 US disclosed
US-20130261050-A1 ORAL COMBINATION THERAPY FOR TREATING HCV INFECTION IN SPECIFIC PATIENT SUB-POPULATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-10-03 US disclosed
US-20130261050-A1 ORAL COMBINATION THERAPY FOR TREATING HCV INFECTION IN SPECIFIC PATIENT SUB-POPULATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-10-03 US disclosed
US-20130261134-A1 MESYLATE SALT FORMS OF A POTENT HCV INHIBITOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-10-03 US disclosed
WO-2013147750-A1 ORAL COMBINATION THERAPY FOR TREATING HCV INFECTION IN SPECIFIC PATIENT SUB-POPULATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-10-03 WO disclosed
WO-2013149147-A1 MESYLATE SALT FORMS OF A POTENT HCV INHIBITOR BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-10-03 WO disclosed
WO-2013147749-A1 ORAL COMBINATION THERAPY FOR TREATING HCV INFECTION IN SPECIFIC PATIENT SUBGENOTYPE POPULATIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-10-03 WO disclosed
US-7241801-B2 Viral polymerase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-07-10 US disclosed
US-7241801-B2 Viral polymerase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-07-10 US disclosed
US-7241801-B2 Viral polymerase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-07-10 US disclosed
EP-1771442-A1 VIRAL POLYMERASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-04-11 EP disclosed
WO-2007019674-A1 VIRAL POLYMERASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-02-22 WO disclosed
EP-1718608-A1 VIRAL POLYMERASE INHIBITORS Boehringer Ingelheim International GmbH (DE) 2006-11-08 EP disclosed
US-20060052418-A1 Viral polymerase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-03-09 US disclosed
WO-2006007693-A1 VIRAL POLYMERASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-01-26 WO disclosed
US-20050222236-A1 Viral polymerase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-06 US disclosed
WO-2005080388-A1 VIRAL POLYMERASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-01 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 (6 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-20130288957-A1 ORAL COMBINATION THERAPY FOR TREATING HCV INFECTION IN SPECIFIC PATIENT SUBGENOTYPE POPULATIONS IL36G, IL17A, IL6ST SCN9A 400/4885CYP1A2 182/4885CYP2C8 17/4885
US-20130261050-A1 ORAL COMBINATION THERAPY FOR TREATING HCV INFECTION IN SPECIFIC PATIENT SUB-POPULATION SLC10A1, HAVCR2, GOT2 SCN9A 3205/4885CYP1A2 414/4885CYP2C8 400/4885
US-20130261134-A1 MESYLATE SALT FORMS OF A POTENT HCV INHIBITOR SLC10A1, HAVCR2, ABL1 SCN9A 651/4885CYP1A2 2228/4885CYP2C8 1086/4885
US-20050222236-A1 Viral polymerase inhibitors POLR2A, POLR1E, RPP30 SCN9A 390/4885CYP1A2 2431/4885CYP2C8 2932/4885
US-20140057928-A1 SOLID STATE FORMS OF A POTENT HCV INHIBITOR HAVCR2, SLC10A1, ZC3HAV1 SCN9A 829/4885CYP1A2 2833/4885CYP2C8 1783/4885
US-20060052418-A1 Viral polymerase inhibitors RPP30, POLR2A, POLR1E SCN9A 333/4885CYP1A2 2284/4885CYP2C8 2442/4885

“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.