SCHEMBL4039413

SCHEMBL4039413

C[C@@H]1CN(C(=O)CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)Nc2nc(-c3ccccc3)cs2)CCN1

nearest known ligand 0.60

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CASR P41180 12/20 0.60
ROCK2 O75116 2/20 0.44
ROCK1 Q13464 2/20 0.44
HDAC1 Q13547 2/20 0.44
HDAC2 Q92769 2/20 0.44
HDAC3 O15379 1/20 0.44
HDAC8 Q9BY41 1/20 0.44
HDAC6 Q9UBN7 1/20 0.44
HDAC5 Q9UQL6 1/20 0.44
MAPT P10636 1/20 0.42
ALDH1A1 P00352 1/20 0.42
LMNA P02545 1/20 0.42
RAB9A P51151 1/20 0.42
SMN1; SMN2 Q16637 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
SCHEMBL4209495 1.00 CASR (0.60) CASRROCK2ROCK1HDAC1HDAC2
SCHEMBL2494297 1.00 CASR (0.60) CASRROCK2ROCK1HDAC1HDAC2
SCHEMBL2464057 0.91 CASR (0.64) CASRROCK2ROCK1HDAC1HDAC2
SCHEMBL2437797 0.87 CASR (0.63) CASRROCK2ROCK1HDAC1HDAC2
SCHEMBL4206755 0.87 CASR (0.65) CASRROCK2ROCK1HDAC1HDAC2
SCHEMBL2430076 0.85 CASR (0.58) CASRROCK2ROCK1HDAC1HDAC2
SCHEMBL2430080 0.85 CASR (0.58) CASRROCK2ROCK1HDAC1HDAC2
SCHEMBL2430610 0.85 CASR (0.58) CASRROCK2ROCK1HDAC1HDAC2
SCHEMBL4210858 0.83 CASR (0.42) CASRROCK2ROCK1HDAC1HDAC2
SCHEMBL2433446 0.83 CASR (0.58) CASRROCK2ROCK1HDAC1HDAC2

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
EP-2041103-A2 DERIVATIVES OF UREA AND RELATED DIAMINES, METHODS FOR THEIR MANUFACTURE, AND USES THEREFOR Galapagos SAS (FR) 2009-04-01 EP claimed
US-20080125424-A1 Derivatives of urea and related diamines, methods for their manufacture, and uses therefor GALAPAGOS SAS (FR) 2008-05-29 US claimed
WO-2008006625-A2 DERIVATIVES OF UREA AND RELATED DIAMINES, METHODS FOR THEIR MANUFACTURE, AND USES THEREFOR GALAPAGOS SAS (FR) 2008-01-17 WO claimed
EP-2041103-A2 DERIVATIVES OF UREA AND RELATED DIAMINES, METHODS FOR THEIR MANUFACTURE, AND USES THEREFOR Galapagos SAS (FR) 2009-04-01 EP disclosed
US-20080125424-A1 Derivatives of urea and related diamines, methods for their manufacture, and uses therefor GALAPAGOS SAS (FR) 2008-05-29 US disclosed
US-20080125424-A1 Derivatives of urea and related diamines, methods for their manufacture, and uses therefor GALAPAGOS SAS (FR) 2008-05-29 US disclosed
US-20080125424-A1 Derivatives of urea and related diamines, methods for their manufacture, and uses therefor GALAPAGOS SAS (FR) 2008-05-29 US disclosed
WO-2008006625-A2 DERIVATIVES OF UREA AND RELATED DIAMINES, METHODS FOR THEIR MANUFACTURE, AND USES THEREFOR GALAPAGOS SAS (FR) 2008-01-17 WO disclosed
WO-2008006625-A2 DERIVATIVES OF UREA AND RELATED DIAMINES, METHODS FOR THEIR MANUFACTURE, AND USES THEREFOR GALAPAGOS SAS (FR) 2008-01-17 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 (1 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-20080125424-A1 Derivatives of urea and related diamines, methods for their manufacture, and uses therefor UTS2R, CASR, GPR17 CASR 2/4885ROCK2 3901/4885ROCK1 2381/4885

“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.