SCHEMBL4444017

SCHEMBL4444017

N[C@@H]1COc2cc(C(=O)Nc3ccncc3)ccc21

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CASP3 P42574 2/20 0.61
SENP7 Q9BQF6 2/20 0.61
MAPT P10636 2/20 0.61
TP53 P04637 1/20 0.61
KDM4E B2RXH2 2/20 0.51
L3MBTL1 Q9Y468 1/20 0.51
KMT2A Q03164 3/20 0.49
MEN1 O00255 2/20 0.49
RAB9A P51151 4/20 0.48
NPC1 O15118 3/20 0.48
NT5E P21589 2/20 0.48
PKM P14618 2/20 0.46
ALDH1A1 P00352 1/20 0.46
SMN1; SMN2 Q16637 3/20 0.45
AHR P35869 1/20 0.45
HSD17B10 Q99714 1/20 0.45
POLB P06746 1/20 0.45
JAK2 O60674 1/20 0.44
TYK2 P29597 1/20 0.44
GAA P10253 1/20 0.44

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
SCHEMBL4449931 1.00 CASP3 (0.61) CASP3SENP7MAPTTP53KDM4E
SCHEMBL4444023 1.00 CASP3 (0.61) CASP3SENP7MAPTTP53KDM4E
SCHEMBL4438572 0.88 MAPT (0.65) CASP3SENP7MAPTTP53KDM4E
SCHEMBL4442271 0.88 MAPT (0.65) CASP3SENP7MAPTTP53KDM4E
SCHEMBL4438577 0.88 MAPT (0.65) CASP3SENP7MAPTTP53KDM4E
Hydrochloric Acid SCHEMBL5956878 0.87 TP53 (0.64) CASP3SENP7MAPTTP53KDM4E
SCHEMBL4440968 0.86 MAPT (0.62) CASP3SENP7MAPTTP53KDM4E
SCHEMBL4446230 0.86 MAPT (0.62) CASP3SENP7MAPTTP53KDM4E
SCHEMBL4440971 0.86 MAPT (0.62) CASP3SENP7MAPTTP53KDM4E
SCHEMBL4443982 0.76 KDM4E (0.53) CASP3SENP7MAPTTP53KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090036465-A1 COMBINATION THERAPY FOR PULMONARY ARTERIAL HYPERTENSION UNITED THERAPEUTICS CORPORATION 2009-02-05 US disclosed
WO-2008049000-A2 COMBINATION THERAPY FOR PULMONARY ARTERIAL HYPERTENSION UNITED THERAPEUTICS CORPORATION (US) 2008-04-24 WO disclosed
EP-1270570-B1 AMIDE COMPOUNDS AND USE THEREOF MITSUBISHI PHARMA CORP (JP) 2006-05-31 EP disclosed
US-6933305-B2 Amide compounds and use thereof MITSUBISHI PHARMA CORPORATION (JP) 2005-08-23 US disclosed
US-20030158413-A1 Amide compounds and use thereof MITSUBISHI PHARMA CORPORATION (JP) 2003-08-21 US disclosed
EP-1270570-A1 AMIDE COMPOUNDS AND USE THEREOF Mitsubishi Pharma Corporation (JP) 2003-01-02 EP 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-20030158413-A1 Amide compounds and use thereof ROCK2, ROCK1, RHOT2 CASP3 3879/4885SENP7 2537/4885MAPT 1859/4885
US-20090036465-A1 COMBINATION THERAPY FOR PULMONARY ARTERIAL HYPERTENSION ROCK1, ROCK2, RHOA CASP3 4059/4885SENP7 680/4885MAPT 3620/4885

“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.