SCHEMBL9898192

SCHEMBL9898192

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

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPT P10636 9/20 0.43
TDP1 Q9NUW8 2/20 0.43
ALDH1A1 P00352 4/20 0.41
SIRT6 Q8N6T7 1/20 0.40
OPRK1 P41145 2/20 0.39
KMT2A Q03164 2/20 0.39
MEN1 O00255 1/20 0.39
CYP1A2 P05177 2/20 0.39
CYP2C9 P11712 2/20 0.39
CYP2C19 P33261 2/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2D6 P10635 1/20 0.39
SCN10A Q9Y5Y9 1/20 0.38
WDR5 P61964 2/20 0.38
LMNA P02545 1/20 0.38
MAPK1 P28482 1/20 0.37
HTT P42858 1/20 0.37
HPGD P15428 1/20 0.37

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
SCHEMBL9899253 0.90 ALDH1A1 (0.44) MAPTTDP1ALDH1A1KMT2AMEN1
SCHEMBL9898442 0.83 PTGES (0.45) MAPTTDP1ALDH1A1KMT2AMEN1
SCHEMBL9898451 0.83 KDM4E (0.45) MAPTALDH1A1OPRK1KMT2ASCN10A
SCHEMBL9904163 0.82 ALDH1A1 (0.53) MAPTALDH1A1CYP1A2CYP2C9CYP2C19
SCHEMBL9899693 0.81 MAPT (0.46) MAPTTDP1ALDH1A1KMT2AMEN1
SCHEMBL9899352 0.81 PTGES (0.43) ALDH1A1
SCHEMBL9899349 0.81 PTGES (0.43) ALDH1A1
SCHEMBL9899721 0.80 KMT2A (0.53) MAPTTDP1ALDH1A1KMT2AMEN1
SCHEMBL9899319 0.78 SIRT6 (0.41) MAPTALDH1A1SIRT6KMT2ACYP1A2
SCHEMBL9899455 0.77 PTGES (0.45) MAPTTDP1ALDH1A1KMT2AMEN1

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-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
EP-2649051-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) 2013-10-16 EP 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 MAPT 4336/4885TDP1 2131/4885ALDH1A1 126/4885

“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.