SCHEMBL9899455

SCHEMBL9899455

CNc1cc(N2CCC(C(C)(C)O)CC2)c(C(=O)NCC(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTGES O14684 4/20 0.45
KMT2A Q03164 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.36
ALDH1A1 P00352 5/20 0.36
MAPT P10636 7/20 0.36
GAA P10253 1/20 0.36
MAPK1 P28482 1/20 0.36
MEN1 O00255 1/20 0.36
POLB P06746 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
GPR174 Q9BXC1 1/20 0.36
CTPS1 P17812 1/20 0.35
SERPINE1 P05121 1/20 0.35

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
SCHEMBL9944753 0.90 ALDH1A1 (0.39) PTGESKMT2ASMN1; SMN2ALDH1A1MAPT
SCHEMBL9945000 0.87 PTGES (0.40) PTGESKMT2ASMN1; SMN2ALDH1A1MAPT
SCHEMBL9898559 0.85 PTGES (0.47) PTGES
SCHEMBL9898442 0.83 PTGES (0.45) PTGESKMT2AALDH1A1MAPTMEN1
SCHEMBL9944951 0.82 POLB (0.42) KMT2ASMN1; SMN2ALDH1A1MAPTMAPK1
SCHEMBL9944998 0.81 MAPT (0.47) KMT2ASMN1; SMN2ALDH1A1MAPTMAPK1
SCHEMBL9944820 0.80 ALDH1A1 (0.39) KMT2AALDH1A1MAPTGAAMAPK1
SCHEMBL9944846 0.78 KMT2A (0.47) KMT2ASMN1; SMN2ALDH1A1MAPTGAA
SCHEMBL9898192 0.77 MAPT (0.43) KMT2AALDH1A1MAPTMAPK1MEN1
SCHEMBL9946576 0.77 PTGES (0.45) PTGES

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
CN-103402987-A 6-Amino-2-phenylamino-1H-benzimidazole-5-carboxamide derivatives and their use as microsomal prostaglandin E2 synthase-1 inhibitors BOEHRINGER INGELHEIM INT 2013-11-20 CN disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 US disclosed
WO-2012076673-A1 6-AMINO-2-PHENYLAMINO-1H-BENZIMIDAZOLE-5-CARBOXAMIDE- DERIVATIVES AND THEIR USE AS MICROSOMAL PROSTAGLANDIN E2 SYNTHASE-1 INHIBITORS 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-20120149676-A1 NOVEL COMPOUNDS PTGS1, PTGER1, PTGES PTGES 3/4885KMT2A 3376/4885SMN1; SMN2 4246/4885

“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.