Sugi Predict

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SCHEMBL2806561

SCHEMBL2806561

CCCNc1ncc(C(=O)NC2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cn3)CC2)cn1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HDAC3 O15379 5/20 0.39
▸ RAB9A P51151 2/20 0.37
▸ CYP1A2 P05177 1/20 0.37
▸ CYP2D6 P10635 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37
▸ PTK2 Q05397 3/20 0.36
▸ BRAF P15056 1/20 0.35
▸ CNR2 P34972 3/20 0.35
▸ HDAC1 Q13547 3/20 0.35
▸ HDAC2 Q92769 3/20 0.35
▸ HDAC6 Q9UBN7 3/20 0.35
▸ TP53 P04637 1/20 0.34
▸ MAPT P10636 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34
▸ VNN1 O95497 1/20 0.34
▸ DDR1 Q08345 1/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ BDKRB1 P46663 1/20 0.33
▸ CNR1 P21554 1/20 0.33
▸ CTSL P07711 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
SCHEMBL185751 0.92 BRAF (0.39) RAB9ACYP1A2CYP2D6CYP2C19PTK2
SCHEMBL2806675 0.91 PTK2 (0.38) RAB9ACYP1A2CYP2D6CYP2C19PTK2
SCHEMBL2806218 0.90 BRAF (0.38) RAB9ACYP1A2CYP2D6CYP2C19PTK2
SCHEMBL2808185 0.89 RAB9A (0.37) RAB9ACYP1A2CYP2D6CYP2C19PTK2
SCHEMBL13128552 0.89 CNR2 (0.39) RAB9ACYP1A2CYP2D6CYP2C19PTK2
SCHEMBL14856865 0.89 CNR2 (0.35) HDAC3RAB9ACYP1A2CYP2D6CYP2C19
SCHEMBL2810010 0.89 RAB9A (0.39) RAB9ACYP1A2CYP2D6CYP2C19PTK2
SCHEMBL2810171 0.88 CNR2 (0.37) RAB9ACYP1A2CYP2D6CYP2C19PTK2
SCHEMBL2809030 0.88 CNR2 (0.39) RAB9ACYP1A2CYP2D6CYP2C19BRAF
SCHEMBL2813390 0.87 EGFR (0.37) RAB9ACYP1A2CYP2D6CYP2C19PTK2

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 HDAC3 1696/4885RAB9A 347/4885CYP1A2 892/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 HDAC3 1696/4885RAB9A 347/4885CYP1A2 892/4885

“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.