SCHEMBL6709505

SCHEMBL6709505

COC(=O)CCCCCCc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)sc2n1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.41
HDAC1 Q13547 1/20 0.41
HDAC2 Q92769 1/20 0.41
HDAC6 Q9UBN7 1/20 0.41
HSD17B10 Q99714 1/20 0.41
PDE4A P27815 2/20 0.41
PDE4B Q07343 2/20 0.41
PDE4C Q08493 2/20 0.41
PDE4D Q08499 2/20 0.41
KDM4E B2RXH2 2/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
LMNA P02545 1/20 0.40
PDE5A O76074 6/20 0.40
PDE2A O00408 2/20 0.40
PDE1A P54750 2/20 0.40
PDE1B Q01064 2/20 0.40
PDE1C Q14123 2/20 0.40
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
POLB P06746 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
SCHEMBL6709592 0.99 HSD17B10 (0.41) HSD17B10PDE4APDE4BPDE4CPDE4D
SCHEMBL7099400 0.97 SMN1; SMN2 (0.40) HDAC3HDAC1HDAC2HDAC6HSD17B10
SCHEMBL6708322 0.97 HSD17B10 (0.42) HSD17B10PDE4APDE4BPDE4CPDE4D
SCHEMBL7095239 0.96 SMN1; SMN2 (0.41) HSD17B10PDE4APDE4BPDE4CPDE4D
SCHEMBL6708279 0.93 HSD17B10 (0.43) HSD17B10PDE4APDE4BPDE4CPDE4D
SCHEMBL6707039 0.91 PDE4A (0.44) HDAC3HDAC1HDAC2HDAC6PDE4A
SCHEMBL7096108 0.90 SMN1; SMN2 (0.42) HSD17B10PDE4APDE4BPDE4CPDE4D
SCHEMBL6707067 0.90 ALDH1A1 (0.42) HDAC3HDAC1HDAC2HDAC6HSD17B10
SCHEMBL6709601 0.90 MAPT (0.42) HDAC3HDAC1HDAC2HDAC6HSD17B10
SCHEMBL6706619 0.90 PDE4A (0.44) HDAC3HDAC1HDAC2HDAC6PDE4A

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 9 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-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
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
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

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 HDAC3 1490/4885HDAC1 2539/4885HDAC2 2399/4885
US-20040063731-A1 Pharmaceutical formulation comprising pyrazolo[4,3-d]pyrimidines and endothelin receptor antagonists or thienopyrimidines and endothelin receptor antagonists EDNRA, EDNRB, PTGIR HDAC3 2344/4885HDAC1 3376/4885HDAC2 3053/4885
US-20040034040-A1 Use of thienopyrimidines DPYD, TBXAS1, TYMS HDAC3 3884/4885HDAC1 3376/4885HDAC2 3824/4885
US-20020132818-A1 Thienopyrimidines PDE5A, PDE3B, PDE3A HDAC3 3936/4885HDAC1 2171/4885HDAC2 2620/4885
US-20040072846-A1 Pharmaceutical formulation containing thienopyrimidines and antithrombotics, calcium antagonists, prostaglandins or prostaglandin derivatives PTGER1, TBXA2R, PTGIS HDAC3 2970/4885HDAC1 3953/4885HDAC2 2438/4885

“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.