Sugi Predict

Sugi Predict / Compounds / SCHEMBL2805620

SCHEMBL2805620

SCHEMBL2805620

O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cccc(O)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HDAC1 Q13547 1/20 0.41
▸ HDAC6 Q9UBN7 1/20 0.41
▸ ALDH1A1 P00352 5/20 0.37
▸ TRPV1 Q8NER1 3/20 0.37
▸ NPC1 O15118 2/20 0.37
▸ RAB9A P51151 2/20 0.37
▸ BDKRB1 P46663 1/20 0.36
▸ MT-CO2 P00403 2/20 0.36
▸ CTDSP1 Q9GZU7 1/20 0.35
▸ CBR1 P16152 1/20 0.35
▸ AKR1C3 P42330 1/20 0.35
▸ MYC P01106 1/20 0.35
▸ MAX P61244 1/20 0.35
▸ P2RX1 P51575 1/20 0.35
▸ MAPT P10636 3/20 0.35
▸ NPSR1 Q6W5P4 2/20 0.35
▸ ALOX12 P18054 1/20 0.35
▸ SIRT2 Q8IXJ6 1/20 0.35
▸ KDM4E B2RXH2 1/20 0.34
▸ MEN1 O00255 1/20 0.34

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
SCHEMBL2810328 0.93 BDKRB1 (0.37) ALDH1A1TRPV1NPC1RAB9ABDKRB1
SCHEMBL2811692 0.90 BDKRB1 (0.45) HDAC1ALDH1A1NPC1RAB9ABDKRB1
SCHEMBL2811689 0.90 BDKRB1 (0.45) HDAC1ALDH1A1NPC1RAB9ABDKRB1
SCHEMBL2813652 0.89 KMT2A (0.42) ALDH1A1RAB9ABDKRB1MAPTMEN1
SCHEMBL2805157 0.88 AURKA (0.39) HDAC1BDKRB1CTDSP1MYCMAX
SCHEMBL2805158 0.88 AURKA (0.39) HDAC1BDKRB1CTDSP1MYCMAX
SCHEMBL2804848 0.87 BDKRB1 (0.38) HDAC1HDAC6ALDH1A1BDKRB1MT-CO2
SCHEMBL2811096 0.86 NAMPT (0.41) TRPV1BDKRB1MYCMAXMEN1
SCHEMBL2811098 0.86 NAMPT (0.41) TRPV1BDKRB1MYCMAXMEN1
SCHEMBL13128497 0.86 CTDSP1 (0.36) ALDH1A1BDKRB1MT-CO2CTDSP1MYC

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-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 — — US disclosed
US-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 — — US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 — — US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 — — US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 — — US disclosed
WO-2010097372-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 — — 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-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 HDAC1 1428/4885HDAC6 1465/4885ALDH1A1 1000/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 HDAC1 1428/4885HDAC6 1465/4885ALDH1A1 1000/4885

“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.