SCHEMBL4242817

SCHEMBL4242817

O=C(c1ccccc1OC(F)(F)F)N1CCC(Nc2nc3c(F)cccc3s2)C1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 1/20 0.46
KDM5A P29375 1/20 0.46
HCRTR1 O43613 5/20 0.45
NPC1 O15118 1/20 0.45
RAB9A P51151 1/20 0.45
MGLL Q99685 2/20 0.43
MAPT P10636 3/20 0.43
TP53 P04637 2/20 0.43
HCRTR2 O43614 4/20 0.42
CACNA1B Q00975 2/20 0.41
UBE2M P61081 1/20 0.40
DCUN1D1 Q96GG9 1/20 0.40
GAA P10253 4/20 0.39
PKM P14618 1/20 0.39
MCHR1 Q99705 1/20 0.39
ALDH1A1 P00352 1/20 0.39
KDM4E B2RXH2 2/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
LMNA P02545 1/20 0.38

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
SCHEMBL4242813 1.00 HSD11B1 (0.46) HSD11B1KDM5AHCRTR1NPC1RAB9A
SCHEMBL4244792 0.93 HCRTR1 (0.47) HSD11B1KDM5AHCRTR1NPC1RAB9A
SCHEMBL4244790 0.93 HCRTR1 (0.47) HSD11B1KDM5AHCRTR1NPC1RAB9A
SCHEMBL8227433 0.87 NPC1 (0.47) HCRTR1NPC1RAB9AMGLLMAPT
SCHEMBL4242317 0.84 CLK1 (0.54) HSD11B1KDM5AHCRTR1HCRTR2
SCHEMBL3662347 0.84 CLK1 (0.54) HSD11B1KDM5AHCRTR1HCRTR2
SCHEMBL3653648 0.82 NPC1 (0.47) KDM5AHCRTR1NPC1RAB9AMAPT
SCHEMBL4249175 0.82 NPC1 (0.47) KDM5AHCRTR1NPC1RAB9AMAPT
SCHEMBL8227454 0.82 HSD11B1 (0.48) HSD11B1KDM5AHCRTR1MGLLHCRTR2
SCHEMBL8224276 0.80 TP53 (0.52) KDM5AHCRTR1NPC1RAB9AMAPT

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 4 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-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 HSD11B1 164/4885KDM5A 2654/4885HCRTR1 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.