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Sugi Predict / Compounds / SCHEMBL2017712

SCHEMBL2017712

SCHEMBL2017712

CC(C)C(=O)N[C@H]1CCN(c2c(C(C)N)cc(Cl)c3cccnc23)C1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NPC1 O15118 7/20 0.43
▸ RAB9A P51151 7/20 0.43
▸ ALOX12 P18054 5/20 0.43
▸ NCOA3 Q9Y6Q9 2/20 0.43
▸ NCOA1 Q15788 1/20 0.43
▸ L3MBTL1 Q9Y468 3/20 0.42
▸ MTNR1A P48039 3/20 0.40
▸ MTNR1B P49286 3/20 0.40
▸ HMOX1 P09601 1/20 0.39
▸ ALDH1A1 P00352 3/20 0.39
▸ MEN1 O00255 1/20 0.39
▸ CYP1A2 P05177 1/20 0.39
▸ CYP3A4 P08684 1/20 0.39
▸ CYP2C9 P11712 1/20 0.39
▸ CYP2C19 P33261 1/20 0.39
▸ KMT2A Q03164 1/20 0.39
▸ NPSR1 Q6W5P4 1/20 0.39
▸ HTR3E A5X5Y0 2/20 0.39
▸ HTR3B O95264 2/20 0.39
▸ HTR3A P46098 2/20 0.39

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
SCHEMBL2041986 1.00 NPC1 (0.43) NPC1RAB9AALOX12NCOA3NCOA1
SCHEMBL2013325 0.92 NPC1 (0.50) NPC1RAB9AALOX12NCOA3NCOA1
SCHEMBL12403650 0.90 SMO (0.46) NPC1RAB9AALOX12NCOA3NCOA1
SCHEMBL2013775 0.89 ALOX12 (0.50) NPC1RAB9AALOX12NCOA3NCOA1
SCHEMBL2017715 0.86 MTNR1A (0.41) NPC1RAB9AALOX12NCOA3NCOA1
SCHEMBL2035784 0.86 NPC1 (0.43) NPC1RAB9AALOX12NCOA3NCOA1
SCHEMBL2163699 0.86 NPC1 (0.43) NPC1RAB9AALOX12NCOA3NCOA1
SCHEMBL2012925 0.86 NPC1 (0.52) NPC1RAB9AALOX12NCOA3NCOA1
SCHEMBL2035890 0.84 SMO (0.46) NPC1RAB9AALOX12NCOA3NCOA1
SCHEMBL2164336 0.84 SMO (0.46) NPC1RAB9AALOX12NCOA3NCOA1

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-8680108-B2 Substituted fused aryl and heteroaryl derivatives as PI3K inhibitors INCYTE CORPORATION (US) 2014-03-25 — — US disclosed
US-8680108-B2 Substituted fused aryl and heteroaryl derivatives as PI3K inhibitors INCYTE CORPORATION (US) 2014-03-25 — — US disclosed
US-8680108-B2 Substituted fused aryl and heteroaryl derivatives as PI3K inhibitors INCYTE CORPORATION (US) 2014-03-25 — — US disclosed
US-20110183985-A1 SUBSTITUTED FUSED ARYL AND HETEROARYL DERIVATIVES AS PI3K INHIBITORS INCYTE CORPORATION 2011-07-28 — — US disclosed
US-20110183985-A1 SUBSTITUTED FUSED ARYL AND HETEROARYL DERIVATIVES AS PI3K INHIBITORS INCYTE CORPORATION 2011-07-28 — — US disclosed
US-20110183985-A1 SUBSTITUTED FUSED ARYL AND HETEROARYL DERIVATIVES AS PI3K INHIBITORS INCYTE CORPORATION 2011-07-28 — — US disclosed
WO-2011075630-A1 SUBSTITUTED FUSED ARYL AND HETEROARYL DERIVATIVES AS PI3K INHIBITORS INCYTE CORPORATION (US) 2011-06-23 — — 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-20110183985-A1 SUBSTITUTED FUSED ARYL AND HETEROARYL DERIVATIVES AS PI3K INHIBITORS PIK3R1, PIK3R3, PIK3R2 NPC1 3274/4885RAB9A 726/4885ALOX12 1789/4885

“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.