Sugi Predict

Sugi Predict / Compounds / SCHEMBL2805025

SCHEMBL2805025

SCHEMBL2805025

O=C(CN1CCN(C(=O)c2cccc(NC(=O)N3CCc4c(cnc5[nH]ncc45)C3)c2)CC1)N1CCCC1

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ NPC1 O15118 1/20 0.42
▸ RAB9A P51151 1/20 0.42
▸ IRAK4 Q9NWZ3 1/20 0.41
▸ KMT2A Q03164 2/20 0.40
▸ PAK1 Q13153 1/20 0.40
▸ TSHR P16473 2/20 0.40
▸ L3MBTL1 Q9Y468 1/20 0.39
▸ DDR1 Q08345 1/20 0.38
▸ CYP3A4 P08684 3/20 0.38
▸ USP2 O75604 1/20 0.38
▸ NAMPT P43490 3/20 0.38
▸ CYP1A2 P05177 1/20 0.38
▸ TP53 P04637 1/20 0.38
▸ FAAH O00519 1/20 0.37
▸ CYP3A5 P20815 1/20 0.37
▸ LMNA P02545 1/20 0.37
▸ PDGFRB P09619 2/20 0.37
▸ KDR P35968 2/20 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
SCHEMBL2802904 0.93 RAB9A (0.46) NPC1RAB9AIRAK4KMT2APAK1
SCHEMBL2487747 0.88 NAMPT (0.50) NPC1RAB9AKMT2APAK1L3MBTL1
SCHEMBL2487956 0.88 NPC1 (0.48) NPC1RAB9AKMT2APAK1L3MBTL1
SCHEMBL2807727 0.85 PAK1 (0.46) NPC1RAB9AIRAK4PAK1L3MBTL1
SCHEMBL2806186 0.84 FAAH (0.48) NPC1RAB9APAK1FAAHPDGFRB
SCHEMBL2804740 0.84 MEN1 (0.47) NPC1RAB9AKMT2APAK1TSHR
SCHEMBL2806251 0.84 EPHX2 (0.47) NPC1RAB9APAK1NAMPTKDR
SCHEMBL2487737 0.84 NPC1 (0.49) NPC1RAB9AKMT2APAK1TP53
SCHEMBL2806850 0.84 RAB9A (0.60) NPC1RAB9AKMT2APAK1LMNA
SCHEMBL2803450 0.84 PAK1 (0.42) NPC1RAB9AIRAK4PAK1NAMPT

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 NPC1 205/4885RAB9A 1240/4885IRAK4 2272/4885

“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.