SCHEMBL833521

SCHEMBL833521

NC(=O)c1cccnc1C#Cc1ccccc1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 2/20 0.58
RAB9A P51151 2/20 0.58
GRM5 P41594 1/20 0.48
PARP1 P09874 1/20 0.46
NAPRT Q6XQN6 2/20 0.42
PLAU P00749 1/20 0.42
MAPT P10636 3/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
HTT P42858 1/20 0.41
SYK P43405 1/20 0.41
KDM4E B2RXH2 4/20 0.41
TDP1 Q9NUW8 1/20 0.41
FFAR1 O14842 1/20 0.40
ALDH1A1 P00352 2/20 0.40
HPGD P15428 1/20 0.40
HSD17B10 Q99714 1/20 0.40
CYP3A4 P08684 1/20 0.40
ALOX15 P16050 1/20 0.40
TSHR P16473 1/20 0.40
BLM P54132 1/20 0.40

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
SCHEMBL7018372 0.87 NAPRT (0.53) NPC1RAB9ANAPRTMAPTSMN1; SMN2
SCHEMBL14658899 0.84 FFAR1 (0.43) NPC1RAB9AGRM5NAPRTMAPT
SCHEMBL6164224 0.78 PARP1 (0.53) NPC1RAB9APARP1NAPRTMAPT
SCHEMBL28358322 0.77 HTT (0.53) RAB9AGRM5MAPTSMN1; SMN2HTT
SCHEMBL2718276 0.76 PARP1 (0.56) NPC1RAB9APARP1NAPRTMAPT
SCHEMBL9596105 0.76 PARP1 (0.56) NPC1RAB9APARP1NAPRTMAPT
SCHEMBL12754874 0.76 PARP1 (0.51) NPC1RAB9APARP1NAPRTMAPT
SCHEMBL28950071 0.74 APP (0.46) GRM5MAPTKDM4EFFAR1ALDH1A1
SCHEMBL3883842 0.74 MAPT (0.52) NPC1GRM5MAPTSMN1; SMN2KDM4E
SCHEMBL157857 0.74 NPC1 (1.00) NPC1RAB9AGRM5MAPTSMN1; SMN2

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-8383825-B2 Kinase inhibitors ALLERGAN, INC. (US) 2013-02-26 US disclosed
US-20120207810-A1 Kinase Inhibitors SPADA LON T (US) 2012-08-16 US disclosed
US-8143410-B2 Kinase inhibitors ALLERGAN, INC. (US) 2012-03-27 US disclosed
US-20110263611-A1 Kinase Inhibitors ALLERGAN, INC. 2011-10-27 US disclosed
US-7915443-B2 Sulfoximines as kinase inhibitors ALLERGAN, INC. (US) 2011-03-29 US disclosed
US-20090196906-A1 Kinase inhibitors ALLERGAN, INC. 2009-08-06 US disclosed
US-20090099181-A1 SULFOXIMINES AS KINASE INHIBITORS ALLERGAN, INC. 2009-04-16 US 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 (4 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-20110263611-A1 Kinase Inhibitors PTK2, MAP3K6, MAP3K20 NPC1 4757/4885RAB9A 2105/4885GRM5 1658/4885
US-20120207810-A1 Kinase Inhibitors PTK2, MAP3K6, MAP3K20 NPC1 4757/4885RAB9A 2105/4885GRM5 1658/4885
US-20090196906-A1 Kinase inhibitors PTK2, MAP3K6, MAP3K20 NPC1 4757/4885RAB9A 2105/4885GRM5 1658/4885
US-20090099181-A1 SULFOXIMINES AS KINASE INHIBITORS SRC, PTK2B, TYRO3 NPC1 4883/4885RAB9A 4284/4885GRM5 1448/4885

“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.