SCHEMBL5951645

SCHEMBL5951645

CCc1cc(N)c([N+](=O)[O-])cc1OC

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.47
ALDH1A1 P00352 6/20 0.47
L3MBTL1 Q9Y468 2/20 0.47
CYP2D6 P10635 1/20 0.47
MAPT P10636 6/20 0.47
LMNA P02545 1/20 0.46
CYP3A4 P08684 2/20 0.46
TDP1 Q9NUW8 2/20 0.46
KDM4E B2RXH2 1/20 0.46
ALOX15 P16050 1/20 0.46
PRKDC P78527 1/20 0.46
HSD17B10 Q99714 1/20 0.46
TAAR1 Q96RJ0 2/20 0.46
NPC1 O15118 2/20 0.45
RAB9A P51151 2/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
MEN1 O00255 3/20 0.44
KMT2A Q03164 3/20 0.44
CYP2C19 P33261 1/20 0.44
POLB P06746 2/20 0.44

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
SCHEMBL5952068 0.85 MAPT (0.56) HTTALDH1A1L3MBTL1MAPTLMNA
SCHEMBL27173131 0.84 ALDH1A1 (0.54) HTTALDH1A1L3MBTL1CYP2D6MAPT
SCHEMBL3480822 0.84 ALDH1A1 (0.58) HTTALDH1A1L3MBTL1CYP2D6MAPT
SCHEMBL4853634 0.83 RAB9A (0.49) HTTALDH1A1L3MBTL1MAPTLMNA
SCHEMBL4853623 0.83 RAB9A (0.49) HTTALDH1A1L3MBTL1MAPTLMNA
SCHEMBL9106099 0.82 HTT (0.58) HTTALDH1A1L3MBTL1MAPTLMNA
SCHEMBL6835952 0.82 POLB (0.52) HTTALDH1A1L3MBTL1MAPTLMNA
SCHEMBL5952479 0.82 POLB (0.52) HTTALDH1A1L3MBTL1MAPTLMNA
SCHEMBL3775201 0.81 ALDH1A1 (0.46) HTTALDH1A1L3MBTL1MAPTLMNA
SCHEMBL4134745 0.81 CHEK1 (0.48) HTTALDH1A1L3MBTL1CYP2D6MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8288425-B2 Benzimidazoles AVENTIS PHARMACEUTICALS INC. (US) 2012-10-16 US disclosed
US-8288425-B2 Benzimidazoles AVENTIS PHARMACEUTICALS INC. (US) 2012-10-16 US disclosed
US-20060014756-A1 Benzimidazoles AVENTIS PHARMACEUTICALS INC. (US) 2006-01-19 US disclosed
US-6897208-B2 Benzimidazoles AVENTIS PHARMACEUTICALS INC. (US) 2005-05-24 US disclosed
EP-1441725-A1 BENZIMIDAZOLES AND ANALOGUES AND THEIR USE AS PROTEIN KINASES INHIBITORS Aventis Pharmaceuticals Inc. (US) 2004-08-04 EP disclosed
US-20040048868-A1 Benzimidazoles AVENTISUB LLC 2004-03-11 US disclosed
WO-2003035065-A1 BENZIMIDAZOLES AND ANALOGUES AND THEIR USE AS PROTEIN KINASES INHIBITORS AVENTIS PHARMACEUTICALS INC (US) 2003-05-01 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 (2 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-20060014756-A1 Benzimidazoles CDK9, BMX, SBK3 HTT 4828/4885ALDH1A1 1389/4885L3MBTL1 4599/4885
US-20040048868-A1 Benzimidazoles CDK9, BMX, CDKN1A HTT 4860/4885ALDH1A1 862/4885L3MBTL1 4187/4885

“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.