SCHEMBL4394061

SCHEMBL4394061

Fc1ccc2nc(N[C@@H]3CCNC3)oc2c1F.O=C(c1ccccc1C(F)(F)F)N1CC[C@@H](Nc2nc3ccc(F)c(F)c3o2)C1

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MGLL Q99685 2/20 0.37
MC2R Q01718 1/20 0.37
SLC6A2 P23975 7/20 0.37
SLC6A4 P31645 7/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
HTR2B P41595 1/20 0.37
MAPK14 Q16539 1/20 0.37
SLC6A3 Q01959 4/20 0.36
CHRM4 P08173 1/20 0.36
CYP3A4 P08684 1/20 0.36
CHRM5 P08912 1/20 0.36
CYP2D6 P10635 1/20 0.36
SCD O00767 1/20 0.36
HSD11B1 P28845 1/20 0.35
PARP1 P09874 1/20 0.34
MAPK8 P45983 1/20 0.34
MAPK10 P53779 1/20 0.34

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
SCHEMBL8224313 0.93 MGLL (0.42) MGLLCYP2C9CYP2C19HTR2BMAPK14
SCHEMBL4385982 0.90 HCRTR1 (0.40) MC2RMAPK10
SCHEMBL4388248 0.89 KDM5A (0.41) MGLLHSD11B1MAPK8MAPK10
SCHEMBL4389150 0.87 HCRTR1 (0.42) MGLLMC2RHSD11B1PARP1
SCHEMBL8224518 0.84 CYP2C9 (0.42) MGLLCYP2C9CYP2C19HTR2BMAPK14
SCHEMBL4387380 0.83 HCRTR1 (0.47)
SCHEMBL4241934 0.82 HCRTR1 (0.44) MAPK10
SCHEMBL4241941 0.82 HCRTR1 (0.44) MAPK10
SCHEMBL4392235 0.81 GFER (0.41)
SCHEMBL4244110 0.81 HSD11B1 (0.46) MGLLHSD11B1MAPK8MAPK10

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 MGLL 1527/4885MC2R 57/4885SLC6A2 1104/4885

“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.