SCHEMBL4385982

SCHEMBL4385982

Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4ccc(F)c(F)c4o3)C2)c1.Fc1ccc2nc(N[C@@H]3CCNC3)oc2c1F

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 2/20 0.40
HCRTR2 O43614 2/20 0.40
MC2R Q01718 1/20 0.37
GFER P55789 1/20 0.37
CCNK O75909 6/20 0.34
CDK12 Q9NYV4 6/20 0.34
CDK2 P24941 3/20 0.34
CDK7 P50613 3/20 0.34
CCNH P51946 3/20 0.34
MNAT1 P51948 3/20 0.34
CCNA2 P20248 2/20 0.34
KMT2A Q03164 2/20 0.34
CCNT1 O60563 1/20 0.34
CCNE1 P24864 1/20 0.34
CDK9 P50750 1/20 0.34
PDK2 Q15119 1/20 0.33
HDAC4 P56524 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
MEN1 O00255 1/20 0.33
FLT3 P36888 1/20 0.33

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
SCHEMBL4241941 0.93 HCRTR1 (0.44) HCRTR1HCRTR2GFERCCNKCDK12
SCHEMBL4241934 0.93 HCRTR1 (0.44) HCRTR1HCRTR2GFERCCNKCDK12
SCHEMBL4394061 0.90 MGLL (0.37) MC2RMAPK10
SCHEMBL4392235 0.89 GFER (0.41) GFERCCNKCDK12CDK2CDK7
SCHEMBL8224528 0.84 HCRTR1 (0.46) HCRTR1HCRTR2GFERCCNKCDK12
SCHEMBL4249003 0.82 GFER (0.42) GFERCCNKCDK12CDK2CDK7
SCHEMBL4249000 0.82 GFER (0.42) GFERCCNKCDK12CDK2CDK7
SCHEMBL8224313 0.82 MGLL (0.42)
SCHEMBL4388248 0.82 KDM5A (0.41) HCRTR1HCRTR2MAPK10
SCHEMBL8227626 0.81 GFER (0.45) HCRTR1HCRTR2GFERCCNKCDK12

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 2 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-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 2/4885MC2R 57/4885

“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.