SCHEMBL4239028

SCHEMBL4239028

O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](Nc2nc3cc(F)cc(F)c3s2)C1

nearest known ligand 0.46

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 7/20 0.46
HCRTR2 O43614 5/20 0.46
KDM5A P29375 4/20 0.42
HSD11B1 P28845 1/20 0.40
GFER P55789 1/20 0.40
CLK1 P49759 1/20 0.39
UBE2M P61081 1/20 0.38
DCUN1D1 Q96GG9 1/20 0.38
GAA P10253 1/20 0.37
MCHR1 Q99705 1/20 0.36
MGLL Q99685 2/20 0.36
CCNK O75909 1/20 0.35
CCNA2 P20248 1/20 0.35
CDK2 P24941 1/20 0.35
CDK7 P50613 1/20 0.35
CCNH P51946 1/20 0.35
MNAT1 P51948 1/20 0.35
CDK12 Q9NYV4 1/20 0.35

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
SCHEMBL4239033 1.00 HCRTR1 (0.46) HCRTR1HCRTR2KDM5AHSD11B1GFER
SCHEMBL8227454 0.93 HSD11B1 (0.48) HCRTR1HCRTR2KDM5AHSD11B1GFER
SCHEMBL4245153 0.88 CLK1 (0.52) HCRTR1HCRTR2CLK1
SCHEMBL4245151 0.88 CLK1 (0.52) HCRTR1HCRTR2CLK1
SCHEMBL8226306 0.85 CYP2C9 (0.42) HSD11B1GFERCLK1UBE2MDCUN1D1
SCHEMBL4244790 0.83 HCRTR1 (0.47) HCRTR1HCRTR2KDM5AHSD11B1UBE2M
SCHEMBL4244792 0.83 HCRTR1 (0.47) HCRTR1HCRTR2KDM5AHSD11B1UBE2M
SCHEMBL3662347 0.80 CLK1 (0.54) HCRTR1HCRTR2KDM5AHSD11B1CLK1
SCHEMBL4242317 0.80 CLK1 (0.54) HCRTR1HCRTR2KDM5AHSD11B1CLK1
SCHEMBL4246412 0.80 HCRTR1 (0.48) HCRTR1HCRTR2KDM5AGFERGAA

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 8 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 claimed
US-20090163485-A1 HETEROARYL DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2009-06-25 US claimed
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
US-7897627-B2 Heteroaryl derivatives as orexin receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2011-03-01 US 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
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 HCRTR1 1/4885HCRTR2 2/4885KDM5A 2654/4885

“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.