SCHEMBL4855795

SCHEMBL4855795

Nc1cc(Br)c(OC(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.44
CYP3A4 P08684 2/20 0.40
MAPT P10636 6/20 0.39
TDP1 Q9NUW8 4/20 0.39
MEN1 O00255 2/20 0.39
POLB P06746 2/20 0.39
KMT2A Q03164 2/20 0.39
TSHR P16473 2/20 0.39
ALOX15 P16050 1/20 0.39
MCL1 Q07820 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
CTSB P07858 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
LMNA P02545 2/20 0.35
CA12 O43570 1/20 0.33
CA1 P00915 1/20 0.33
CA2 P00918 1/20 0.33
CA9 Q16790 1/20 0.33

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
SCHEMBL9447548 0.87 ALDH1A1 (0.41) ALDH1A1CYP3A4MAPTTDP1MEN1
SCHEMBL7753017 0.83 ALDH1A1 (0.38) ALDH1A1CYP3A4MAPTTDP1MEN1
SCHEMBL23389142 0.83 ALDH1A1 (0.41) ALDH1A1CYP3A4MAPTTDP1MEN1
SCHEMBL30068485 0.83 ALDH1A1 (0.41) ALDH1A1CYP3A4MAPTTDP1MEN1
SCHEMBL1192895 0.81 ALDH1A1 (0.45) ALDH1A1CYP3A4MAPTTDP1MEN1
SCHEMBL22835429 0.79 ALDH1A1 (0.53) ALDH1A1CYP3A4MAPTTDP1TSHR
SCHEMBL29502287 0.79 ALDH1A1 (0.53) ALDH1A1CYP3A4MAPTTDP1TSHR
SCHEMBL1401378 0.79 HTT (0.49) ALDH1A1CYP3A4MAPTTDP1MEN1
SCHEMBL16097407 0.77 L3MBTL1 (0.39) ALDH1A1MAPTMEN1POLBKMT2A
SCHEMBL15552078 0.76 ALDH1A1 (0.45) ALDH1A1CYP3A4MAPTTDP1MEN1

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-20180289718-A1 FUSED IMIDAZOLE COMPOUNDS ONO PHARMACEUTICAL CO., LTD. (JP) 2018-10-11 US disclosed
US-10016439-B2 Fused imidazole compounds ONO PHARMACEUTICAL CO., LTD. (JP) 2018-07-10 US disclosed
US-20160331757-A1 FUSED IMIDAZOLE COMPOUNDS ONO PHARMACEUTICAL CO., LTD. (JP) 2016-11-17 US disclosed
EP-1606268-B1 5,10-DIHYDRO-11H-DIBENZO[B,E][1,4]DIAZEPIN-11-ONE AS KINASE INHIBITORS ABBVIE INC (US) 2015-05-20 EP disclosed
US-7456169-B2 Heterocyclic kinase inhibitors ABBOTT LABORATORIES INC. (US) 2008-11-25 US disclosed
US-20070254867-A1 Heterocyclic Kinase Inhibitors ABBVIE INC. 2007-11-01 US disclosed
US-20040254159-A1 Heterocyclic kinase inhibitors ABBOTT LABORATORIES 2004-12-16 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 (5 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-20180289718-A1 FUSED IMIDAZOLE COMPOUNDS GABRA5, CHRNA5, GABRP ALDH1A1 336/4885CYP3A4 195/4885MAPT 106/4885
US-20160331757-A1 FUSED IMIDAZOLE COMPOUNDS GABRA5, CHRNA5, GABRP ALDH1A1 336/4885CYP3A4 195/4885MAPT 106/4885
US-20040254159-A1 Heterocyclic kinase inhibitors MAP3K20, MAP3K19, MAP3K1 ALDH1A1 2391/4885CYP3A4 3138/4885MAPT 4057/4885
US-10016439-B2 Fused imidazole compounds GABRA5, CHRNA5, GABRP ALDH1A1 336/4885CYP3A4 195/4885MAPT 106/4885
US-20070254867-A1 Heterocyclic Kinase Inhibitors MAP3K20, MAP3K19, MAP4K2 ALDH1A1 3257/4885CYP3A4 3755/4885MAPT 3753/4885

“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.