SCHEMBL13314740

SCHEMBL13314740

Cc1nc(COc2ccc(C(C)C)cc2)cs1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 4/20 0.52
RAB9A P51151 4/20 0.52
SMN1; SMN2 Q16637 3/20 0.52
ALOX5 P09917 1/20 0.49
POLB P06746 1/20 0.46
RXFP1 Q9HBX9 1/20 0.46
MAPT P10636 3/20 0.44
HTT P42858 3/20 0.43
TP53 P04637 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
LMNA P02545 2/20 0.43
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
PKM P14618 1/20 0.43
SLC6A3 Q01959 2/20 0.43
L3MBTL1 Q9Y468 1/20 0.42
HTR2A P28223 1/20 0.42
HTR2C P28335 1/20 0.42
SLC6A4 P31645 1/20 0.42
HTR2B P41595 1/20 0.42

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
SCHEMBL15472314 0.86 HTT (0.47) NPC1RAB9ASMN1; SMN2ALOX5POLB
SCHEMBL15132936 0.85 NPC1 (0.52) NPC1RAB9ASMN1; SMN2POLBRXFP1
SCHEMBL3997492 0.84 RAB9A (0.63) NPC1RAB9ASMN1; SMN2ALOX5MAPT
SCHEMBL28745911 0.84 ALOX5 (0.49) NPC1RAB9ASMN1; SMN2ALOX5MAPT
SCHEMBL7861771 0.84 SMN1; SMN2 (0.71) NPC1RAB9ASMN1; SMN2ALOX5POLB
SCHEMBL12090778 0.81 MAPT (0.66) NPC1RAB9ASMN1; SMN2MAPTHTT
SCHEMBL13117927 0.79 SMN1; SMN2 (0.52) NPC1RAB9ASMN1; SMN2ALOX5POLB
SCHEMBL14530529 0.79 GAA (0.53) NPC1RAB9ASMN1; SMN2ALOX5MAPT
SCHEMBL9502821 0.79 MAPT (0.63) NPC1RAB9ASMN1; SMN2ALOX5MAPT
SCHEMBL3098479 0.78 NPC1 (0.51) NPC1RAB9ASMN1; SMN2ALOX5MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9187437-B2 Substituted oxadiazole compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2015-11-17 US disclosed
US-20130190361-A1 SUBSTITUTED OXADIAZOLE COMPOUNDS BRISTOL-MYERS SQUIBB COMPANY (US) 2013-07-25 US disclosed
US-7741345-B2 AZA-peptide protease inhibitors GILEAD SCIENCES, INC. (US) 2010-06-22 US disclosed
US-7741345-B2 AZA-peptide protease inhibitors GILEAD SCIENCES, INC. (US) 2010-06-22 US disclosed
US-7723380-B2 Tetrahydrofuro[2,3-b]furyl carbamates containing an (oxy)hydrazide group; these compounds target the HIV protease in both wild type and mutant strains of HIV. GILEAD SCIENCES, INC. (US) 2010-05-25 US disclosed
US-20090306112-A1 ANTIVIRAL PROTEASE INHIBITORS GILEAD SCIENCES, INC. (US) 2009-12-10 US disclosed
US-20090105279-A1 Antiviral protease inhibitors GILEAD SCIENCES, INC. 2009-04-23 US disclosed
US-20090099096-A1 AZA-peptide protease inhibitors GILEAD SCIENCES, INC. 2009-04-16 US disclosed
US-20090099096-A1 AZA-peptide protease inhibitors GILEAD SCIENCES, 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-20090105279-A1 Antiviral protease inhibitors ACE, TMPRSS15, MME NPC1 406/4885RAB9A 1820/4885SMN1; SMN2 2343/4885
US-20130190361-A1 SUBSTITUTED OXADIAZOLE COMPOUNDS S1PR1, S1PR3, S1PR2 NPC1 837/4885RAB9A 1971/4885SMN1; SMN2 1458/4885
US-20090099096-A1 AZA-peptide protease inhibitors DNPEP, ANPEP, PEPD NPC1 1414/4885RAB9A 1497/4885SMN1; SMN2 2815/4885
US-20090306112-A1 ANTIVIRAL PROTEASE INHIBITORS ACE, DNPEP, TMPRSS15 NPC1 375/4885RAB9A 1786/4885SMN1; SMN2 2337/4885

“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.