SCHEMBL6711591

SCHEMBL6711591

COc1ccc(CNc2nc(CCCCCCC(=O)O)nc3sc(C)c(C)c23)cc1Cl

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.43
ALDH1A1 P00352 3/20 0.43
LMNA P02545 2/20 0.43
HPGD P15428 2/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
NPSR1 Q6W5P4 2/20 0.43
STAT3 P40763 1/20 0.43
PDE5A O76074 2/20 0.41
BCDIN3D Q7Z5W3 2/20 0.40
GAA P10253 1/20 0.40
RXFP1 Q9HBX9 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40

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
SCHEMBL6708187 0.99 KDM4E (0.44) KDM4EALDH1A1LMNAHPGDSMN1; SMN2
SCHEMBL6708275 0.94 KDM4E (0.46) KDM4EALDH1A1LMNAHPGDSMN1; SMN2
SCHEMBL7187840 0.94 KDM4E (0.45) KDM4EALDH1A1LMNAHPGDSMN1; SMN2
SCHEMBL6706629 0.93 KDM4E (0.47) KDM4EALDH1A1LMNAHPGDSMN1; SMN2
SCHEMBL6708130 0.91 KDM4E (0.47) KDM4EALDH1A1LMNAHPGDSMN1; SMN2
SCHEMBL6708284 0.89 KDM4E (0.49) KDM4EALDH1A1LMNAHPGDSMN1; SMN2
SCHEMBL27675471 0.86 KDM4E (0.43) KDM4EALDH1A1LMNAHPGDSMN1; SMN2
SCHEMBL6213796 0.86 ACHE (0.43) PDE5A
SCHEMBL6711488 0.85 ACHE (0.42) PDE5ABCDIN3D
SCHEMBL5248552 0.85 MAPT (0.44) SMN1; SMN2NPSR1PDE5AGAA

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-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-20040034040-A1 Use of thienopyrimidines MERCK PATENT GMBH (DE) 2004-02-19 US disclosed
EP-1357915-A2 PHARMACEUTICAL FORMULATION COMPRISING PYRAZOLO 4,3-d]PYRIMIDINES AND ENDOTHELIN RECEPTOR ANTAGONISTS OR THIENOPYRIMIDINES AND ENDOTHELIN RECEPTOR ANTAGONISTS MERCK PATENT GmbH (DE) 2003-11-05 EP disclosed
EP-1337256-A2 USE OF THIENOPYRIMIDINES MERCK PATENT GmbH (DE) 2003-08-27 EP 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
WO-2002062343-A2 PHARMACEUTICAL FORMULATION COMPRISING PYRAZOLO[4,3-d]PYRIMIDINES AND ENDOTHELIN RECEPTOR ANTAGONISTS OR THIENOPYRIMIDINES AND ENDOTHELIN RECEPTOR ANTAGONISTS MERCK PATENT GMBH (DE) 2002-08-15 WO 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
WO-2002041896-A2 USE OF THIENOPYRIMIDINES MERCK PATENT GMBH (DE) 2002-05-30 WO disclosed
EP-1036078-A1 THIENOPYRIMIDINES MERCK PATENT GmbH (DE) 2000-09-20 EP disclosed
WO-1999028325-A1 THIENOPYRIMIDINES MERCK PATENT GMBH (DE) 1999-06-10 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 (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 KDM4E 3713/4885ALDH1A1 1785/4885LMNA 4764/4885
US-20040034040-A1 Use of thienopyrimidines DPYD, TBXAS1, TYMS KDM4E 4364/4885ALDH1A1 497/4885LMNA 4545/4885
US-20020132818-A1 Thienopyrimidines PDE5A, PDE3B, PDE3A KDM4E 1949/4885ALDH1A1 313/4885LMNA 3872/4885
US-20040072846-A1 Pharmaceutical formulation containing thienopyrimidines and antithrombotics, calcium antagonists, prostaglandins or prostaglandin derivatives PTGER1, TBXA2R, PTGIS KDM4E 4709/4885ALDH1A1 2919/4885LMNA 3734/4885

“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.