SCHEMBL10003086

SCHEMBL10003086

CCOC(=O)c1c(OCC(F)(F)F)c2nc(NC(=O)c3ccccc3)c(C)nc2n1C

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ HTT P42858 1/20 0.45
▸ ALDH1A1 P00352 3/20 0.41
▸ HPGD P15428 1/20 0.41
▸ SMN1; SMN2 Q16637 5/20 0.40
▸ NPC1 O15118 4/20 0.40
▸ RAB9A P51151 4/20 0.40
▸ GAA P10253 1/20 0.40
▸ ADORA2A P29274 2/20 0.40
▸ ADORA1 P30542 2/20 0.40
▸ LMNA P02545 2/20 0.39
▸ PDE4B Q07343 1/20 0.39
▸ P2RX3 P56373 1/20 0.39
▸ ADORA3 P0DMS8 1/20 0.39
▸ DHODH Q02127 1/20 0.38
▸ ATM Q13315 1/20 0.38
▸ MAPT P10636 1/20 0.38
▸ KDM4E B2RXH2 1/20 0.37
▸ APP P05067 1/20 0.37
▸ CSNK1D P48730 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
SCHEMBL10004000 0.92 P2RX3 (0.41) HTTALDH1A1NPC1RAB9AADORA2A
SCHEMBL10004349 0.91 HTT (0.44) HTTALDH1A1HPGDSMN1; SMN2NPC1
SCHEMBL10003735 0.84 HTT (0.45) HTTALDH1A1HPGDSMN1; SMN2NPC1
SCHEMBL10003177 0.84 SMN1; SMN2 (0.43) HTTALDH1A1HPGDSMN1; SMN2NPC1
SCHEMBL10004308 0.83 CYP1A2 (0.44) ALDH1A1HPGDSMN1; SMN2NPC1RAB9A
SCHEMBL10003506 0.83 P2RX3 (0.50) HTTALDH1A1HPGDSMN1; SMN2NPC1
SCHEMBL10003290 0.83 P2RX3 (0.35) HTTALDH1A1HPGDSMN1; SMN2NPC1
SCHEMBL10003621 0.80 SMO (0.54) LMNA
SCHEMBL10003336 0.79 SMN1; SMN2 (0.41) HTTALDH1A1HPGDSMN1; SMN2NPC1
SCHEMBL10003837 0.78 GABRA2 (0.43) ALDH1A1HPGDSMN1; SMN2NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2471789-B9 FUSED HETEROCYCLIC RING DERIVATIVE AND USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2015-03-25 — — EP disclosed
EP-2471789-B1 FUSED HETEROCYCLIC RING DERIVATIVE AND USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2014-09-17 — — EP disclosed
US-8486965-B2 Pyrrolo[2,3-b]pyridine derivative and use thereof for treatment of cancer TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-07-16 — — US disclosed
US-20120220569-A1 FUSED HETEROCYCLIC RING DERIVATIVE AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-08-30 — — US disclosed
EP-2471789-A1 FUSED HETEROCYCLIC RING DERIVATIVE AND USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2012-07-04 — — EP 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-20120220569-A1 FUSED HETEROCYCLIC RING DERIVATIVE AND USE THEREOF SMO, GLI1, SHH HTT 3635/4885ALDH1A1 321/4885HPGD 539/4885

“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.

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