SCHEMBL9940031

SCHEMBL9940031

CC(C)(C)C(=O)NCc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 1/20 0.43
CA2 P00918 1/20 0.43
CA7 P43166 1/20 0.43
CA14 Q9ULX7 1/20 0.43
ALDH1A1 P00352 4/20 0.42
HDAC6 Q9UBN7 1/20 0.41
CYP3A4 P08684 2/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2C19 P33261 1/20 0.41
LMNA P02545 3/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
GAA P10253 1/20 0.40
HTT P42858 1/20 0.40
NPC1 O15118 1/20 0.39
RAB9A P51151 1/20 0.39
KDM4E B2RXH2 1/20 0.39
MAPT P10636 1/20 0.39
EPHX2 P34913 1/20 0.39

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
SCHEMBL20085638 0.81 ALDH1A1 (0.54) ALDH1A1CYP3A4CYP1A2CYP2C19LMNA
SCHEMBL9940029 0.80 CA1 (0.47) CA1CA2CA7CA14ALDH1A1
SCHEMBL670827 0.79 HPGD (0.51) CA1CA2CA7CA14ALDH1A1
SCHEMBL6204652 0.78 TTR (0.50) ALDH1A1LMNAGAAHTTMAPT
SCHEMBL6206074 0.75 LOXL2 (0.42) ALDH1A1LMNAGAAHTTMAPT
SCHEMBL5913357 0.75 HTT (0.42) ALDH1A1CYP3A4LMNAGAAHTT
SCHEMBL5913083 0.75 SMN1; SMN2 (0.48) ALDH1A1LMNAGAAHTTKDM4E
SCHEMBL14119765 0.74 EPHX2 (0.40) CA1CA2CA7CA14ALDH1A1
SCHEMBL9940030 0.74 HDAC6 (0.40) CA1CA2CA7CA14ALDH1A1
SCHEMBL9940032 0.74 EPHX2 (0.64) CA1CA2CA7CA14HDAC6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2649052-B1 2-AMINOBENZIMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION BOEHRINGER INGELHEIM INT (DE) 2014-10-22 EP disclosed
EP-2649052-B1 2-AMINOBENZIMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION BOEHRINGER INGELHEIM INT (DE) 2014-10-22 EP disclosed
US-8466186-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-18 US disclosed
US-8466186-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-18 US disclosed
US-8466186-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-18 US disclosed
US-20120309738-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-06 US disclosed
US-20120309738-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-06 US disclosed
US-20120309738-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-06 US disclosed
WO-2012076672-A1 2 -AMINOBENZ IMIDAZOLE DERIVATIVES USEFUL IN THE TREATMENT OF INFLAMMATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 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-20120309738-A1 NOVEL COMPOUNDS PTGER1, PTGS1, PTGES CA1 3325/4885CA2 3129/4885CA7 4181/4885

“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.