SCHEMBL5250586

SCHEMBL5250586

COc1ccc(CNc2nc(C3CCC(CC(=O)O)CC3)nc3sc4c(c23)CCCC4)cc1Cl

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN12 Q05209 1/20 0.44
PTPN22 Q9Y2R2 1/20 0.44
MAPT P10636 4/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
MEN1 O00255 1/20 0.42
HTT P42858 1/20 0.42
KMT2A Q03164 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
LMNA P02545 2/20 0.41
NPC1 O15118 1/20 0.41
RAB9A P51151 1/20 0.41
TSHR P16473 1/20 0.40
PSEN1 P49768 1/20 0.39
PSEN2 P49810 1/20 0.39
KCNH2 Q12809 1/20 0.39
APH1B Q8WW43 1/20 0.39
NCSTN Q92542 1/20 0.39
APH1A Q96BI3 1/20 0.39
PSENEN Q9NZ42 1/20 0.39
GAA P10253 1/20 0.39

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
SCHEMBL7661812 0.94 PTPN12 (0.44) PTPN12PTPN22MAPTSMN1; SMN2MEN1
SCHEMBL8183229 0.91 PTPN12 (0.44) PTPN12PTPN22MAPTSMN1; SMN2MEN1
Bicarbonate SCHEMBL7018838 0.91 MAPT (0.44) PTPN12PTPN22MAPTSMN1; SMN2MEN1
SCHEMBL6711626 0.87 MAPT (0.42) PTPN12PTPN22MAPTSMN1; SMN2MEN1
SCHEMBL6708311 0.86 MAPT (0.42) PTPN12PTPN22MAPTSMN1; SMN2MEN1
SCHEMBL6858279 0.85 PDE5A (0.42) PDE5A
SCHEMBL8171487 0.83 MAPT (0.46) PTPN12PTPN22MAPTSMN1; SMN2MEN1
Bicarbonate SCHEMBL7010852 0.83 MAPT (0.47) PTPN12PTPN22MAPTSMN1; SMN2MEN1
SCHEMBL6709562 0.83 PTPN12 (0.64) PTPN12PTPN22MAPTSMN1; SMN2MEN1
SCHEMBL6706633 0.82 MAPT (0.47) MAPTSMN1; SMN2MEN1HTTKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1036078-B1 THIENOPYRIMIDINES MERCK PATENT GMBH (DE) 2007-05-09 EP claimed
US-20040077664-A1 Pharmaceutical formulation comprising pyrazolo[4,3-d]pyrimidine and nitrates or thienopyrimidines and nitrates MERCK PATENT GMBH (DE) 2004-04-22 US disclosed
US-20040072846-A1 Pharmaceutical formulation containing thienopyrimidines and antithrombotics, calcium antagonists, prostaglandins or prostaglandin derivatives MERCK PATENT GMBH (DE) 2004-04-15 US disclosed
US-20040063731-A1 Pharmaceutical formulation comprising pyrazolo[4,3-d]pyrimidines and endothelin receptor antagonists or thienopyrimidines and endothelin receptor antagonists MERCK PATENT GMBH (DE) 2004-04-01 US disclosed
US-20040034040-A1 Use of thienopyrimidines MERCK PATENT GMBH (DE) 2004-02-19 US disclosed
US-6495554-B2 PHOSPHODIESTERASE V INHIBITORS, TREATING CARDIOVASCULAR DISORDERS, AND THERAPY OF ERECTILE DYSFUNCTION. MERCK PATENT GESELLSCHAFT MIT BESCHRAENKTER HAFTUNG (DE) 2002-12-17 US disclosed
US-20020132818-A1 Thienopyrimidines MERCK PATENT GMBH (DE) 2002-09-19 US disclosed
US-6420368-B1 DISEASES OF THE CARDIOVASCULAR SYSTEM AND FOR TREATMENT AND/OR THERAPY OF ERECTILE DYSFUNCTION. MERCK PATENT GESELLSCHAFT MIT BESCHRAENKTER HAFTUNG (DE) 2002-07-16 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-20040077664-A1 Pharmaceutical formulation comprising pyrazolo[4,3-d]pyrimidine and nitrates or thienopyrimidines and nitrates PTGIS, DPYD, PTGIR PTPN12 1903/4885PTPN22 1940/4885MAPT 3466/4885
US-20040063731-A1 Pharmaceutical formulation comprising pyrazolo[4,3-d]pyrimidines and endothelin receptor antagonists or thienopyrimidines and endothelin receptor antagonists EDNRA, EDNRB, PTGIR PTPN12 2787/4885PTPN22 2711/4885MAPT 3851/4885
US-20040034040-A1 Use of thienopyrimidines DPYD, TBXAS1, TYMS PTPN12 2001/4885PTPN22 1670/4885MAPT 4070/4885
US-20020132818-A1 Thienopyrimidines PDE5A, PDE3B, PDE3A PTPN12 1259/4885PTPN22 1102/4885MAPT 2897/4885
US-20040072846-A1 Pharmaceutical formulation containing thienopyrimidines and antithrombotics, calcium antagonists, prostaglandins or prostaglandin derivatives PTGER1, TBXA2R, PTGIS PTPN12 2786/4885PTPN22 2788/4885MAPT 4422/4885

“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.