SCHEMBL352133

SCHEMBL352133

COc1ccc2c(c1)CCC(NC(=O)c1[nH]nc3c1CCN(C(=O)c1ccc4[nH]nnc4c1)C3)C2

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 4/20 0.42
CA2 P00918 4/20 0.42
ACHE P22303 3/20 0.42
MTNR1A P48039 1/20 0.40
MTNR1B P49286 1/20 0.40
PTGDR2 Q9Y5Y4 1/20 0.39
CA7 P43166 1/20 0.38
CA9 Q16790 1/20 0.38
CA14 Q9ULX7 1/20 0.38
DRD4 P21917 2/20 0.37
DRD2 P14416 1/20 0.37
PDE4B Q07343 2/20 0.36
NPC1 O15118 2/20 0.36
PDE4D Q08499 1/20 0.36
KDM5A P29375 1/20 0.35
CFTR P13569 3/20 0.35
MEN1 O00255 1/20 0.34
RAB9A P51151 1/20 0.34
KMT2A Q03164 1/20 0.34
ATM Q13315 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
SCHEMBL16817260 0.89 CA1 (0.41) CA1CA2ACHEMTNR1AMTNR1B
SCHEMBL349577 0.77 MTHFD2 (0.37) NPC1KMT2A
SCHEMBL350281 0.77 ALDH1A1 (0.50) NPC1
SCHEMBL349973 0.75 CA1 (0.53) CA1CA2ACHEMTNR1AMTNR1B
SCHEMBL350550 0.74 ALDH1A1 (0.43) NPC1MEN1KMT2A
SCHEMBL349305 0.73 SMYD3 (0.41) NPC1MEN1RAB9AKMT2AATM
SCHEMBL15139319 0.73 MAPT (0.44) NPC1RAB9AKMT2A
SCHEMBL351354 0.72 ENPP2 (0.47) CA1CA2CA9
SCHEMBL351617 0.72 ROCK2 (0.38) DRD2PDE4BNPC1PDE4D
SCHEMBL350624 0.72 MAPK8 (0.46) PDE4BPDE4DCFTR

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-20120015976-A1 AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANK TER HAFTUNG (DE) 2012-01-19 US claimed
EP-2414346-B1 AUTOTAXIN INHIBITORS MERCK PATENT GMBH (DE) 2015-06-24 EP disclosed
US-8497283-B2 Autotaxin inhibitors MERCK PATENT GMBH (DE) 2013-07-30 US disclosed
US-8497283-B2 Autotaxin inhibitors MERCK PATENT GMBH (DE) 2013-07-30 US disclosed
US-20130023556-A1 AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2013-01-24 US disclosed
US-20130023556-A1 AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2013-01-24 US disclosed
US-8329907-B2 Autotaxin inhibitors MERCK PATENT GMBH (DE) 2012-12-11 US disclosed
US-8329907-B2 Autotaxin inhibitors MERCK PATENT GMBH (DE) 2012-12-11 US disclosed
US-20120015976-A1 AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANK TER HAFTUNG (DE) 2012-01-19 US disclosed
US-20120015976-A1 AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANK TER HAFTUNG (DE) 2012-01-19 US disclosed
US-20120015976-A1 AUTOTAXIN INHIBITORS MERCK PATENT GESELLSCHAFT MIT BESCHRANK TER HAFTUNG (DE) 2012-01-19 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 (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-20120015976-A1 AUTOTAXIN INHIBITORS ENPP2, PLA2G12A, LPCAT1 CA1 873/4885CA2 1057/4885ACHE 1583/4885
US-20130023556-A1 AUTOTAXIN INHIBITORS ENPP2, PLA2G12A, LPCAT1 CA1 873/4885CA2 1057/4885ACHE 1583/4885

“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.