SCHEMBL513460

SCHEMBL513460

NC1(c2ccc(-c3nc(NC(=O)c4ccncc4)sc3-c3ccccc3)cc2)CCC1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 9/20 0.53
ADORA1 P30542 8/20 0.53
ADORA3 P0DMS8 6/20 0.53
ADORA2B P29275 2/20 0.53
SMN1; SMN2 Q16637 4/20 0.52
KMT2A Q03164 4/20 0.52
HPGD P15428 2/20 0.52
MAPT P10636 3/20 0.52
MEN1 O00255 2/20 0.48
KDM4E B2RXH2 1/20 0.48
NPC1 O15118 1/20 0.47
ALDH1A1 P00352 1/20 0.47
RAB9A P51151 1/20 0.47
USP2 O75604 1/20 0.47
CYP2C9 P11712 1/20 0.47
CYP2C19 P33261 1/20 0.47
AKT1 P31749 4/20 0.47
XIAP P98170 1/20 0.47
CHRM5 P08912 1/20 0.46
HTR2A P28223 1/20 0.46

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
SCHEMBL513231 0.90 LMNA (0.58) ADORA2AADORA1ADORA3ADORA2BSMN1; SMN2
SCHEMBL513961 0.87 ADORA2A (0.53) ADORA2AADORA1ADORA3ADORA2BSMN1; SMN2
SCHEMBL513821 0.87 KMT2A (0.48) ADORA2AADORA1ADORA3ADORA2BSMN1; SMN2
SCHEMBL513667 0.85 KMT2A (0.57) ADORA2AADORA1ADORA3ADORA2BSMN1; SMN2
SCHEMBL513827 0.84 KMT2A (0.48) ADORA2AADORA1ADORA3ADORA2BSMN1; SMN2
SCHEMBL514227 0.83 AKT1 (0.47) ADORA2AADORA1ADORA3ADORA2BSMN1; SMN2
SCHEMBL513124 0.82 ALDH1A1 (0.47) ADORA2AADORA1ADORA3ADORA2BSMN1; SMN2
SCHEMBL513801 0.82 ADORA2A (0.46) ADORA2AADORA1ADORA3ADORA2BSMN1; SMN2
SCHEMBL12286845 0.81 XIAP (0.45) ADORA2AADORA1ADORA3ADORA2BSMN1; SMN2
SCHEMBL235132 0.78 ADORA2A (0.76) ADORA2AADORA1ADORA3SMN1; SMN2KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130102605-A1 INHIBITORS OF AKT ACTIVITY LIANG PENG (CN) 2013-04-25 US claimed
WO-2011130921-A1 INHIBITORS OF AKT ACTIVITY MERCK SHARP & DOHME CORP. (US) 2011-10-27 WO claimed
US-20130102605-A1 INHIBITORS OF AKT ACTIVITY LIANG PENG (CN) 2013-04-25 US disclosed
US-20130102605-A1 INHIBITORS OF AKT ACTIVITY LIANG PENG (CN) 2013-04-25 US disclosed
US-20130102605-A1 INHIBITORS OF AKT ACTIVITY LIANG PENG (CN) 2013-04-25 US disclosed
EP-2579872-A1 INHIBITORS OF AKT ACTIVITY Merck Sharp & Dohme Corp. (US) 2013-04-17 EP disclosed
US-20120028918-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS OF MAKING SAME GLAXO WELLCOME MANUFACTURING PTE LTD. (SG) 2012-02-02 US disclosed
US-20120028918-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS OF MAKING SAME GLAXO WELLCOME MANUFACTURING PTE LTD. (SG) 2012-02-02 US disclosed
US-20120028918-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS OF MAKING SAME GLAXO WELLCOME MANUFACTURING PTE LTD. (SG) 2012-02-02 US disclosed
WO-2011133733-A1 INHIBITORS OF AKT ACTIVITY MERCK SHARP & DOHME CORP. (US) 2011-10-27 WO disclosed
WO-2011133733-A1 INHIBITORS OF AKT ACTIVITY MERCK SHARP & DOHME CORP. (US) 2011-10-27 WO disclosed
WO-2011130921-A1 INHIBITORS OF AKT ACTIVITY MERCK SHARP & DOHME CORP. (US) 2011-10-27 WO disclosed
WO-2011130921-A1 INHIBITORS OF AKT ACTIVITY MERCK SHARP & DOHME CORP. (US) 2011-10-27 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 (2 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-20120028918-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS OF MAKING SAME PIK3CA, G6PC1, PIK3C2B ADORA2A 1147/4885ADORA1 1453/4885ADORA3 2178/4885
US-20130102605-A1 INHIBITORS OF AKT ACTIVITY PIK3CA, PIK3CD, AKT2 ADORA2A 2590/4885ADORA1 3025/4885ADORA3 2843/4885

“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.