SCHEMBL2454437

SCHEMBL2454437

O=C(O)N1CCCC1c1nc(-c2ccc(-c3ccc(Br)cc3)cc2)c[nH]1

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 8/20 0.38
HCRTR2 O43614 8/20 0.38
CYP3A4 P08684 2/20 0.37
MCL1 Q07820 1/20 0.36
CCNC P24863 1/20 0.36
CDK8 P49336 1/20 0.36
SCD5 Q86SK9 1/20 0.36
MEN1 O00255 1/20 0.35
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
KMT2A Q03164 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
SCD O00767 1/20 0.35
PRCP P42785 2/20 0.35
CYP2C9 P11712 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
SCHEMBL27855003 0.99 HCRTR1 (0.39) HCRTR1HCRTR2CYP3A4CCNCCDK8
SCHEMBL3781488 0.99 HCRTR1 (0.39) HCRTR1HCRTR2CYP3A4CCNCCDK8
SCHEMBL3448741 0.95 TP53 (0.39) HCRTR1HCRTR2MEN1NPC1RAB9A
SCHEMBL2363127 0.90 HCRTR1 (0.41) HCRTR1HCRTR2CCNCCDK8SCD5
SCHEMBL13223831 0.88 HCRTR1 (0.38) HCRTR1HCRTR2CYP3A4CCNCCDK8
SCHEMBL18815729 0.88 CPT1A (0.40) HCRTR1HCRTR2CYP3A4SCDPRCP
SCHEMBL6167855 0.87 CPT1A (0.43)
SCHEMBL932973 0.86 PRCP (0.36) HCRTR1HCRTR2CYP3A4PRCPCYP2C9
SCHEMBL16499066 0.86 GRM5 (0.36) HCRTR1HCRTR2CYP3A4PRCPCYP2C9
SCHEMBL3347913 0.85 PRCP (0.39) HCRTR1HCRTR2CYP3A4SCDPRCP

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-8779156-B2 Analogues for the treatment or prevention of flavivirus infections VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-07-15 US disclosed
US-20130090351-A1 ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-11 US disclosed
EP-2550267-A1 ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS Vertex Pharmaceuticals Incorporated (US) 2013-01-30 EP disclosed
WO-2011119853-A1 ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-09-29 WO 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-20130090351-A1 ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS BLVRB, RRP1B, C1QBP HCRTR1 551/4885HCRTR2 2003/4885CYP3A4 1508/4885

“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.