SCHEMBL4445863

SCHEMBL4445863

CNc1ccc([C@@](C)(NC(=O)OC(C)(C)C)C(=O)O)cc1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 1/20 0.50
MAPK1 P28482 6/20 0.46
ALDH1A1 P00352 4/20 0.46
HTT P42858 3/20 0.46
NPC1 O15118 2/20 0.46
RAB9A P51151 2/20 0.46
GLA P06280 1/20 0.46
CASP3 P42574 1/20 0.46
SENP8 Q96LD8 1/20 0.46
SENP7 Q9BQF6 1/20 0.46
SENP6 Q9GZR1 1/20 0.46
CDC25B P30305 1/20 0.44
MAPT P10636 6/20 0.41
TDP1 Q9NUW8 2/20 0.38
RECQL P46063 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
AKR1B1 P15121 1/20 0.38
AKR1C4 P17516 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
SCHEMBL4440995 0.84 BCL2 (0.43) MAPK1ALDH1A1HTTNPC1RAB9A
SCHEMBL7416176 0.84 BCL2 (0.43) MAPK1ALDH1A1HTTNPC1RAB9A
SCHEMBL7412611 0.84 HCAR3 (0.41) HCAR3MAPK1ALDH1A1HTTNPC1
SCHEMBL4443935 0.84 HCAR3 (0.41) HCAR3MAPK1ALDH1A1HTTNPC1
SCHEMBL7417312 0.82 HCAR3 (0.44) HCAR3MAPK1ALDH1A1HTTNPC1
SCHEMBL27508286 0.77 ALDH1A1 (0.48) HCAR3MAPK1ALDH1A1HTTNPC1
SCHEMBL27508285 0.77 ALDH1A1 (0.48) HCAR3MAPK1ALDH1A1HTTNPC1
SCHEMBL30573735 0.76 ALDH1A1 (0.64) HCAR3MAPK1ALDH1A1HTTNPC1
SCHEMBL3369544 0.74 KCNMA1 (0.57) MAPK1ALDH1A1HTTNPC1RAB9A
SCHEMBL3946429 0.74 GAA (0.44) ALDH1A1NPC1RAB9AMAPTSMN1; SMN2

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090022686-A1 PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT OF SYSTEMIC INFLAMMATORY RESPONSE SYNDROME BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2009-01-22 US disclosed
EP-1517687-B1 MEDICAMENT FOR THE TREATMENT OF THE SYSTEMIC INFLAMMATORY RESPONSE SYNDROME BOEHRINGER INGELHEIM PHARMA (DE) 2007-06-20 EP disclosed
EP-1517687-A1 MEDICAMENT FOR THE TREATMENT OF THE SYSTEMIC INFLAMMATORY RESPONSE SYNDROME BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-03-30 EP disclosed
US-20040023975-A1 Pharmaceutical compositions for the treatment of systemic inflammatory response syndrome BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-02-05 US disclosed
WO-2004000310-A1 MEDICAMENT FOR THE TREATMENT OF THE SYSTEMIC INFLAMMATORY RESPONSE SYNDROME BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-12-31 WO disclosed
US-6593355-B2 2-phenylaminomethyl benzimidazole derivatives BOEHRINGER INGELEHIM PHARMA KG (DE) 2003-07-15 US disclosed
US-20030004356-A1 Benzimidazoles with antithrombotic activity BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-01-02 US disclosed
EP-1095025-B1 BENZIMIDAZOLES, PRODUCTION THEREOF AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM PHARMA (DE) 2002-12-11 EP disclosed
US-6451832-B2 E.G., 2-(AMINDINOPHENYLAMINOMETHYL)-1-METHYL-5-(1-(ETHOXY-CARBONYL-METHYLAMINO)-1 -(2,5-DIHYDROPYRROLOCARBONYL)-ETHYL)BENZIMIDAZOLE; ANTICOAGULANTS AND ANTITHROMBOLYTIC AGENTS BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-09-17 US disclosed
US-20010006977-A1 Benzimidazoles with antithrombotic activity BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2001-07-05 US disclosed
US-6248770-B1 CARDIOVASCULAR DISORDERS BOEHRINGER INGELHEIM PHARMA KG (DE) 2001-06-19 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 (4 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-20040023975-A1 Pharmaceutical compositions for the treatment of systemic inflammatory response syndrome IL5, TSLP, TLR5 HCAR3 391/4885MAPK1 3070/4885ALDH1A1 1668/4885
US-20090022686-A1 PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT OF SYSTEMIC INFLAMMATORY RESPONSE SYNDROME IL5, TSLP, TLR5 HCAR3 391/4885MAPK1 3070/4885ALDH1A1 1668/4885
US-20030004356-A1 Benzimidazoles with antithrombotic activity SERPINC1, SERPINB1, PF4 HCAR3 3521/4885MAPK1 3089/4885ALDH1A1 232/4885
US-20010006977-A1 Benzimidazoles with antithrombotic activity SERPINC1, SERPINB1, PF4 HCAR3 3521/4885MAPK1 3089/4885ALDH1A1 232/4885

“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.