SCHEMBL3801375

SCHEMBL3801375

COc1ccc2ncc(N[C@@H]3CCN(C(=O)c4cc(C)ccc4C(F)(F)F)C3)nc2c1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MC4R P32245 2/20 0.46
KCNH2 Q12809 1/20 0.46
HCRTR1 O43613 1/20 0.45
HCRTR2 O43614 1/20 0.45
SYK P43405 6/20 0.43
CCNA2 P20248 4/20 0.43
CDK2 P24941 4/20 0.43
CDK7 P50613 4/20 0.43
CCNH P51946 4/20 0.43
MNAT1 P51948 4/20 0.43
CCNK O75909 3/20 0.43
CDK12 Q9NYV4 3/20 0.43
PROKR1 Q8TCW9 2/20 0.42
GFER P55789 1/20 0.42
NOS3 P29474 1/20 0.41
NOS1 P29475 1/20 0.41
NOS2 P35228 1/20 0.41
HPGDS O60760 1/20 0.41

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
SCHEMBL13770262 1.00 MC4R (0.46) MC4RKCNH2HCRTR1HCRTR2SYK
SCHEMBL3718377 0.89 SYK (0.47) HCRTR1HCRTR2SYK
SCHEMBL3718375 0.89 SYK (0.47) HCRTR1HCRTR2SYK
SCHEMBL8227779 0.89 HCRTR1 (0.46) HCRTR1HCRTR2SYKCCNA2CDK2
SCHEMBL4245733 0.88 HCRTR1 (0.52) HCRTR1HCRTR2SYKCCNA2CDK2
SCHEMBL4245731 0.88 HCRTR1 (0.52) HCRTR1HCRTR2SYKCCNA2CDK2
SCHEMBL8218917 0.88 HCRTR1 (0.49) HCRTR1HCRTR2SYKCCNA2CDK2
SCHEMBL8227851 0.87 HCRTR1 (0.47) HCRTR1HCRTR2SYKCCNA2CDK2
SCHEMBL13769937 0.87 HCRTR1 (0.47) HCRTR1HCRTR2SYKCCNA2CDK2
SCHEMBL7271923 0.86 GFER (0.47) HCRTR1HCRTR2SYKCCNA2CDK2

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-7897627-B2 Heteroaryl derivatives as orexin receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2011-03-01 US disclosed
US-7897627-B2 Heteroaryl derivatives as orexin receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2011-03-01 US disclosed
EP-2234999-A1 HETEROARYL DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2010-10-06 EP disclosed
WO-2009080533-A1 HETEROARYL DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2009-07-02 WO disclosed
US-20090163485-A1 HETEROARYL DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2009-06-25 US disclosed
US-20090163485-A1 HETEROARYL DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2009-06-25 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 (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-20090163485-A1 HETEROARYL DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS HCRTR1, HCRTR2, MTNR1A MC4R 250/4885KCNH2 2215/4885HCRTR1 1/4885

“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.