SCHEMBL677803

SCHEMBL677803

COc1ccc(C2=C(C)C(=O)CC2)cn1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 2/20 0.44
MKNK1 Q9BUB5 1/20 0.44
MKNK2 Q9HBH9 1/20 0.44
HSD17B1 P14061 1/20 0.40
HSD17B2 P37059 1/20 0.40
CYP19A1 P11511 1/20 0.40
PDGFRB P09619 1/20 0.39
PDGFRA P16234 1/20 0.39
FFAR4 Q5NUL3 1/20 0.39
NNMT P40261 1/20 0.38
ERN1 O75460 2/20 0.38
PIK3CA P42336 1/20 0.38
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
BRD4 O60885 1/20 0.38
CREBBP Q92793 1/20 0.38
OXTR P30559 1/20 0.37
KDR P35968 1/20 0.37
TEK Q02763 1/20 0.37
PDE3B Q13370 1/20 0.37

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
SCHEMBL8329825 0.74 PTGS2 (0.62)
SCHEMBL31174412 0.73 CYP2A6 (0.68) CYP2A6MKNK1MKNK2HSD17B1HSD17B2
SCHEMBL3754419 0.73 CYP2A6 (0.68) CYP2A6MKNK1MKNK2HSD17B1HSD17B2
SCHEMBL14970129 0.70 CYP2A6 (0.49) CYP2A6MKNK1MKNK2HSD17B1HSD17B2
SCHEMBL29088188 0.70 ALDH1A1 (0.54) BRD4
SCHEMBL678667 0.69 CYP11B1 (0.60) CYP2A6CYP19A1
SCHEMBL678951 0.69 BTK (0.47)
SCHEMBL12497850 0.69 MKNK1 (0.59) CYP2A6MKNK1MKNK2HSD17B1HSD17B2
SCHEMBL2614940 0.69 CYP2A6 (0.58) CYP2A6MKNK1MKNK2HSD17B1HSD17B2
SCHEMBL628260 0.68 MKNK1 (0.43) CYP2A6MKNK1MKNK2HSD17B1HSD17B2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120010233-A1 METHODS AND COMPOSITIONS TO INHIBIT EDEMA FACTOR AND ADENYLYL CYCLASE BOARD OF REGENTS, THE UNIVERSITY OF TEXAS (US) 2012-01-12 US disclosed
US-20120010233-A1 METHODS AND COMPOSITIONS TO INHIBIT EDEMA FACTOR AND ADENYLYL CYCLASE BOARD OF REGENTS, THE UNIVERSITY OF TEXAS (US) 2012-01-12 US disclosed
US-20120010233-A1 METHODS AND COMPOSITIONS TO INHIBIT EDEMA FACTOR AND ADENYLYL CYCLASE BOARD OF REGENTS, THE UNIVERSITY OF TEXAS (US) 2012-01-12 US disclosed
US-8003692-B2 Methods and compositions to inhibit edema factor and adenylyl cyclase BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2011-08-23 US disclosed
US-8003692-B2 Methods and compositions to inhibit edema factor and adenylyl cyclase BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2011-08-23 US disclosed
US-8003692-B2 Methods and compositions to inhibit edema factor and adenylyl cyclase BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2011-08-23 US disclosed
EP-2166841-A2 METHODS AND COMPOSITIONS TO INHIBIT EDEMA FACTOR AND ADENYLYL CYCLASE Mission Pharmacal Company (US) 2010-03-31 EP disclosed
US-20090093519-A1 Methods and Compositions to Inhibit Edema Factor and Adenylyl Cyclase MISSION PHARMACAL CO. (US) 2009-04-09 US disclosed
US-20090093519-A1 Methods and Compositions to Inhibit Edema Factor and Adenylyl Cyclase MISSION PHARMACAL CO. (US) 2009-04-09 US disclosed
US-20090093519-A1 Methods and Compositions to Inhibit Edema Factor and Adenylyl Cyclase MISSION PHARMACAL CO. (US) 2009-04-09 US disclosed
WO-2009038842-A2 METHODS AND COMPOSITIONS TO INHIBIT EDEMA FACTOR AND ADENYLYL CYCLASE MISSION PHARMACAL CO. (US) 2009-03-26 WO disclosed
WO-2009038842-A2 METHODS AND COMPOSITIONS TO INHIBIT EDEMA FACTOR AND ADENYLYL CYCLASE MISSION PHARMACAL CO. (US) 2009-03-26 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-20090093519-A1 Methods and Compositions to Inhibit Edema Factor and Adenylyl Cyclase VIP, PDE3B, ADCY5 CYP2A6 4151/4885MKNK1 2355/4885MKNK2 2243/4885
US-20120010233-A1 METHODS AND COMPOSITIONS TO INHIBIT EDEMA FACTOR AND ADENYLYL CYCLASE VIP, PDE3B, ADCY5 CYP2A6 4151/4885MKNK1 2355/4885MKNK2 2243/4885

“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.