SCHEMBL2804580

SCHEMBL2804580

O=C(Nc1ccccc1)N1CCc2c(cnc3[nH]nc(-c4ccc5cc[nH]c5c4)c23)C1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
FAAH O00519 2/20 0.47
NPC1 O15118 1/20 0.42
TP53 P04637 1/20 0.42
RAB9A P51151 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
THRB P10828 1/20 0.41
ROCK2 O75116 8/20 0.41
NAMPT P43490 4/20 0.41
PDGFRB P09619 1/20 0.40
TRPV1 Q8NER1 2/20 0.40
GOT1 P17174 1/20 0.38
BTK Q06187 1/20 0.38
GPR142 Q7Z601 1/20 0.37
CSNK1E P49674 1/20 0.37

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
SCHEMBL2512524 0.87 NPC1 (0.51) NPC1TP53RAB9ASMN1; SMN2THRB
SCHEMBL2803991 0.83 NAMPT (0.44) NPC1TP53RAB9ASMN1; SMN2THRB
SCHEMBL2805950 0.82 NAMPT (0.47) FAAHNPC1TP53RAB9ASMN1; SMN2
SCHEMBL2804159 0.82 TRPV1 (0.49) FAAHNPC1TP53RAB9ASMN1; SMN2
SCHEMBL2805115 0.82 NPC1 (0.53) FAAHNPC1RAB9ATHRBNAMPT
SCHEMBL2804192 0.80 ROCK2 (0.43) NPC1TP53RAB9ASMN1; SMN2THRB
SCHEMBL2488267 0.79 NPC1 (0.47) NPC1TP53RAB9ASMN1; SMN2THRB
SCHEMBL2803761 0.78 RAB9A (0.52) NPC1TP53RAB9ASMN1; SMN2THRB
SCHEMBL2809284 0.78 NPC1 (0.46) FAAHNPC1TP53RAB9ASMN1; SMN2
SCHEMBL2803749 0.78 THRB (0.53) NPC1TP53RAB9ASMN1; SMN2THRB

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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8263610-B2 Substituted imidazolyl-5,6-dihydrobenzo[N]isoquinoline compounds ARQULE, INC. (US) 2012-09-11 US disclosed
US-8263610-B2 Substituted imidazolyl-5,6-dihydrobenzo[N]isoquinoline compounds ARQULE, INC. (US) 2012-09-11 US disclosed
US-8263610-B2 Substituted imidazolyl-5,6-dihydrobenzo[N]isoquinoline compounds ARQULE, INC. (US) 2012-09-11 US disclosed
US-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS ARQULE, INC. (US) 2010-09-23 US disclosed
US-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS ARQULE, INC. (US) 2010-09-23 US disclosed
US-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS ARQULE, INC. (US) 2010-09-23 US disclosed
WO-2010078427-A1 SUBSTITUTED PYRAZOLO [3, 4-B] PYRIDINE COMPOUNDS ARQULE, INC. (US) 2010-07-08 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-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS NQO1, IDH3B, IDH1 FAAH 3078/4885NPC1 205/4885TP53 14/4885

“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.