SCHEMBL418441

SCHEMBL418441

COc1ccc(-n2cccn2)c(CN(C)C(=O)CCCSc2ccc(F)cc2)c1

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 2/20 0.42
RAB9A P51151 2/20 0.42
SMN1; SMN2 Q16637 1/20 0.39
LMNA P02545 4/20 0.38
KMT2A Q03164 2/20 0.38
ALDH1A1 P00352 2/20 0.37
MAPT P10636 2/20 0.37
MEN1 O00255 1/20 0.37
KAT6A Q92794 2/20 0.37
THRB P10828 1/20 0.36
OPRM1 P35372 1/20 0.35
OPRD1 P41143 1/20 0.35
KDM4E B2RXH2 1/20 0.35
HPGD P15428 1/20 0.35
AGTR1 P30556 1/20 0.35
PLA2G7 Q13093 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
SCHEMBL417464 0.90 ALDH1A1 (0.40) NPC1RAB9ASMN1; SMN2LMNAKMT2A
SCHEMBL417293 0.88 MEN1 (0.40) RAB9ALMNAKMT2AALDH1A1MAPT
SCHEMBL413583 0.84 NPC1 (0.50) NPC1RAB9ASMN1; SMN2LMNAALDH1A1
SCHEMBL415868 0.78 NPC1 (0.50) NPC1RAB9ASMN1; SMN2LMNAKMT2A
SCHEMBL415495 0.77 NPC1 (0.45) NPC1RAB9ASMN1; SMN2KMT2AMEN1
SCHEMBL412451 0.76 ACHE (0.54) NPC1RAB9ALMNAKMT2AMEN1
SCHEMBL415188 0.74 ACHE (0.54) NPC1RAB9ALMNAKMT2AALDH1A1
SCHEMBL416610 0.73 NPC1 (0.45) NPC1RAB9ASMN1; SMN2LMNAKMT2A
SCHEMBL417990 0.73 LMNA (0.43) NPC1RAB9ALMNAKMT2AMEN1
SCHEMBL413866 0.73 RIPK1 (0.51) NPC1RAB9AALDH1A1MAPTTHRB

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-20120022054-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS LABORATOIRE BIODIM (FR) 2012-01-26 US claimed
US-20120022054-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS LABORATOIRE BIODIM (FR) 2012-01-26 US disclosed
EP-2376431-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS LABORATOIRE BIODIM (FR) 2011-10-19 EP disclosed
WO-2010066847-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS CELLVIR (FR) 2010-06-17 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-20120022054-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS HAVCR2, MAVS, EIF2AK2 NPC1 76/4885RAB9A 646/4885SMN1; SMN2 4050/4885

“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.