SCHEMBL4445247

SCHEMBL4445247

COc1cc2c(cc1C(=O)Nc1ccncc1)SCC[C@@H]2N

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNMA1 Q12791 1/20 0.50
SMN1; SMN2 Q16637 3/20 0.48
MAPK1 P28482 1/20 0.48
JAK2 O60674 2/20 0.46
L3MBTL1 Q9Y468 1/20 0.45
ALDH1A1 P00352 4/20 0.45
MEN1 O00255 1/20 0.45
PKM P14618 1/20 0.45
KMT2A Q03164 1/20 0.45
HTT P42858 2/20 0.44
NPSR1 Q6W5P4 2/20 0.44
PDE4A P27815 2/20 0.44
PDE4B Q07343 2/20 0.44
PDE4C Q08493 2/20 0.44
PDE4D Q08499 2/20 0.44
KDM4E B2RXH2 2/20 0.44
LMNA P02545 1/20 0.44
TYK2 P29597 2/20 0.42
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42

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
SCHEMBL4440145 1.00 KCNMA1 (0.50) KCNMA1SMN1; SMN2MAPK1JAK2L3MBTL1
SCHEMBL4452193 1.00 KCNMA1 (0.50) KCNMA1SMN1; SMN2MAPK1JAK2L3MBTL1
Hydrochloric Acid SCHEMBL5956784 0.99 KCNMA1 (0.49) KCNMA1SMN1; SMN2MAPK1JAK2L3MBTL1
Hydrochloric Acid SCHEMBL5956863 0.99 KCNMA1 (0.49) KCNMA1SMN1; SMN2MAPK1JAK2L3MBTL1
SCHEMBL4451518 0.86 TYK2 (0.45) KCNMA1SMN1; SMN2JAK2L3MBTL1HTT
SCHEMBL2851864 0.86 TYK2 (0.45) KCNMA1SMN1; SMN2JAK2L3MBTL1HTT
SCHEMBL2851856 0.86 TYK2 (0.45) KCNMA1SMN1; SMN2JAK2L3MBTL1HTT
Hydrochloric Acid SCHEMBL5956704 0.85 TYK2 (0.44) KCNMA1SMN1; SMN2JAK2L3MBTL1HTT
Hydrochloric Acid SCHEMBL5956783 0.85 TYK2 (0.44) KCNMA1SMN1; SMN2JAK2L3MBTL1HTT
SCHEMBL4444533 0.84 TYK2 (0.50) KCNMA1SMN1; SMN2MAPK1JAK2MEN1

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 KCNMA1 3230/4885SMN1; SMN2 3300/4885MAPK1 128/4885
US-20090036465-A1 COMBINATION THERAPY FOR PULMONARY ARTERIAL HYPERTENSION ROCK1, ROCK2, RHOA KCNMA1 3272/4885SMN1; SMN2 4392/4885MAPK1 629/4885

“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.