SCHEMBL6764845

SCHEMBL6764845

O=C(O)C=C1CCC(c2nc(NCc3ccc4c(c3)OCO4)c3c(n2)sc2ccccc23)CC1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN12 Q05209 1/20 0.45
PTPN22 Q9Y2R2 1/20 0.45
GAA P10253 1/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
ALDH1A1 P00352 5/20 0.43
HTT P42858 4/20 0.43
LMNA P02545 1/20 0.43
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
TP53 P04637 1/20 0.42
POLB P06746 1/20 0.42
TSHR P16473 1/20 0.42
MAPK1 P28482 1/20 0.42
MAPT P10636 3/20 0.41
HPGD P15428 3/20 0.41
PDE5A O76074 1/20 0.41
AURKA O14965 1/20 0.40
RPS6KB1 P23443 1/20 0.40
AURKB Q96GD4 1/20 0.40
PDE4A P27815 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
SCHEMBL6764621 0.95 PTPN12 (0.40) PTPN12PTPN22GAASMN1; SMN2ALDH1A1
SCHEMBL6767728 0.92 PTPN12 (0.44) PTPN12PTPN22GAASMN1; SMN2ALDH1A1
Bicarbonate SCHEMBL6214333 0.90 HTT (0.53) PTPN12PTPN22GAASMN1; SMN2ALDH1A1
SCHEMBL6767355 0.87 PDE5A (0.36) PTPN12PTPN22ALDH1A1LMNATP53
SCHEMBL6212763 0.87 GAA (0.49) PTPN12PTPN22GAASMN1; SMN2ALDH1A1
SCHEMBL6635079 0.86 HSD17B10 (0.38) PTPN12PTPN22SMN1; SMN2ALDH1A1PDE5A
SCHEMBL7674732 0.86 GAA (0.49) PTPN12PTPN22GAASMN1; SMN2ALDH1A1
Bicarbonate SCHEMBL6216576 0.85 HTT (0.47) PTPN12PTPN22GAASMN1; SMN2ALDH1A1
SCHEMBL6764817 0.83 PTPN12 (0.48) PTPN12PTPN22GAASMN1; SMN2ALDH1A1
SCHEMBL6218376 0.83 PDE5A (0.41) PDE5A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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-20040058940-A1 Pharmaceutical formulation comprising thienopyrimidines and antithrombotics, calcium antagonists, prostaglandins or prostaglandin derivatives (2) MERCK PATENT GMBH (DE) 2004-03-25 US disclosed
US-20030022906-A1 Use of pde v inhibitors MERCK PATENT GMBH (DE) 2003-01-30 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 (4 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 1940/4885GAA 1376/4885
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 2711/4885GAA 2391/4885
US-20040058940-A1 Pharmaceutical formulation comprising thienopyrimidines and antithrombotics, calcium antagonists, prostaglandins or prostaglandin derivatives (2) PTGER1, PTGIS, PTGIR PTPN12 3109/4885PTPN22 3400/4885GAA 3683/4885
US-20030022906-A1 Use of pde v inhibitors PDE3A, PDE5A, PDE2A PTPN12 955/4885PTPN22 1462/4885GAA 923/4885

“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.