Sugi Predict

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SCHEMBL2806201

SCHEMBL2806201

Cc1nc(N)sc1C(=O)NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CC1

nearest known ligand 0.36

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ NPC1 O15118 2/20 0.36
▸ RAB9A P51151 2/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ BACE1 P56817 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.34
▸ SCD O00767 3/20 0.34
▸ CNR2 P34972 1/20 0.33
▸ TRPA1 O75762 2/20 0.33
▸ NTRK1 P04629 1/20 0.33
▸ HDAC3 O15379 1/20 0.33
▸ HDAC1 Q13547 1/20 0.33
▸ HDAC2 Q92769 1/20 0.33
▸ HDAC6 Q9UBN7 1/20 0.33
▸ P2RX7 Q99572 2/20 0.32
▸ PPARA Q07869 1/20 0.32
▸ KLKB1 P03952 2/20 0.32
▸ LCK P06239 1/20 0.32
▸ PTK2 Q05397 1/20 0.32

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
SCHEMBL186462 0.88 BACE1 (0.32) BACE1CNR2TRPA1NTRK1P2RX7
SCHEMBL2809241 0.88 CNR2 (0.35) BACE1CNR2TRPA1HDAC3HDAC1
SCHEMBL2811663 0.86 AR (0.36) BACE1CNR2TRPA1NTRK1HDAC3
SCHEMBL2812751 0.85 P2RX7 (0.37) ALDH1A1CNR2TRPA1NTRK1HDAC3
SCHEMBL2811921 0.85 HDAC3 (0.38) CNR2TRPA1NTRK1HDAC3HDAC1
SCHEMBL186556 0.85 BDKRB1 (0.36) BACE1CNR2TRPA1HDAC3HDAC1
SCHEMBL2805859 0.84 BDKRB1 (0.41) CNR2TRPA1HDAC3HDAC1HDAC2
SCHEMBL2805842 0.84 GCGR (0.33) BACE1CNR2TRPA1HDAC3HDAC1
SCHEMBL186398 0.83 HDAC1 (0.35) BACE1CNR2TRPA1HDAC3HDAC1
SCHEMBL186050 0.83 CNR1 (0.36) BACE1ALDH1A1CNR2TRPA1HDAC3

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-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
EP-2401256-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2013-04-17 — — EP 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 NPC1 926/4885RAB9A 347/4885KMT2A 4682/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 NPC1 926/4885RAB9A 347/4885KMT2A 4682/4885

“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.