SCHEMBL4806401

SCHEMBL4806401

Cc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(Br)cc2)cc1

nearest known ligand 0.79

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CCKAR P32238 16/20 0.79
SMPD1 P17405 1/20 0.50
ALOX5 P09917 1/20 0.48
PTGS1 P23219 1/20 0.48
CA1 P00915 1/20 0.44
CA2 P00918 1/20 0.44
PTGS2 P35354 1/20 0.44
CA9 Q16790 1/20 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
SCHEMBL4164999 0.95 CCKAR (0.87) CCKARALOX5PTGS1CA1CA2
SCHEMBL4806432 0.90 CCKAR (0.79) CCKARALOX5PTGS1CA1CA2
SCHEMBL4438553 0.90 CCKAR (0.67) CCKARSMPD1ALOX5PTGS1PTGS2
SCHEMBL4806745 0.89 CCKAR (0.77) CCKARALOX5PTGS1CA1CA2
SCHEMBL4141151 0.89 CCKAR (1.00) CCKARALOX5PTGS1PTGS2
SCHEMBL4010079 0.87 CCKAR (0.74) CCKARALOX5PTGS1CA1CA2
SCHEMBL4807436 0.87 CCKAR (0.74) CCKARALOX5PTGS1PTGS2
SCHEMBL4807966 0.86 CCKAR (0.63) CCKARALOX5PTGS1
SCHEMBL4805984 0.86 CCKAR (0.73) CCKARALOX5PTGS1CA1CA2
SCHEMBL4301034 0.86 CCKAR (0.73) CCKARALOX5PTGS1CA1CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7465808-B2 CCK-1 receptor modulators JANSSEN PHARMACEUTICA, N.V. (BE) 2008-12-16 US disclosed
US-7465808-B2 CCK-1 receptor modulators JANSSEN PHARMACEUTICA, N.V. (BE) 2008-12-16 US disclosed
US-7465808-B2 CCK-1 receptor modulators JANSSEN PHARMACEUTICA, N.V. (BE) 2008-12-16 US disclosed
US-7037931-B2 Corticotropin releasing factor moderator; analgesics; drug abruse, drug dependency; schizophrenia JANSSEN PHARMACEUTICA N.V. (BE) 2006-05-02 US disclosed
EP-1641762-A2 CCK-1 RECEPTOR MODULATORS JANSSEN PHARMACEUTICA N.V. (BE) 2006-04-05 EP disclosed
US-20060014817-A1 CCK-1 receptor modulators JANSSEN PHARMACEUTICA, N.V. (BE) 2006-01-19 US disclosed
US-20060004195-A1 Alpha,beta-unsaturated esters and acids by stereoselective dehydration JANSSEN PHARMACEUTICA N.V. (BE) 2006-01-05 US disclosed
US-20050026903-A1 CCK-1 receptor modulators JANSSEN PHARMACEUTICA N.V. (BE) 2005-02-03 US disclosed
US-20050020565-A1 Pyrazole compound; gastrointestinal disorders; central nervous system disorders JONES TODD K (US) 2005-01-27 US disclosed
WO-2005005393-A2 CCK-1 RECEPTOR MODULATORS JANSSEN PHARMACEUTICA N.V. (BE) 2005-01-20 WO disclosed
US-20040067983-A1 CCK-1 receptor modulators JANSSEN PHARMACEUTICA, N.V. (BE) 2004-04-08 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-20050020565-A1 Pyrazole compound; gastrointestinal disorders; central nervous system disorders CCKAR, CCKBR, NPY1R CCKAR 1/4885SMPD1 4535/4885ALOX5 2648/4885
US-20060014817-A1 CCK-1 receptor modulators CCKAR, CCKBR, GIPR CCKAR 1/4885SMPD1 4506/4885ALOX5 4355/4885
US-20040067983-A1 CCK-1 receptor modulators CCKAR, CCKBR, GIPR CCKAR 1/4885SMPD1 4506/4885ALOX5 4355/4885
US-20060004195-A1 Alpha,beta-unsaturated esters and acids by stereoselective dehydration CCKAR, CCKBR, FFAR1 CCKAR 1/4885SMPD1 4011/4885ALOX5 480/4885
US-20050026903-A1 CCK-1 receptor modulators CCKAR, CCKBR, GLP1R CCKAR 1/4885SMPD1 4786/4885ALOX5 3355/4885

“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.