SCHEMBL513801

SCHEMBL513801

NC1(c2ccc(-c3nc(NC(=O)c4cscn4)sc3-c3ccccc3)cc2)CCC1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 3/20 0.46
ADORA1 P30542 3/20 0.46
ADORA3 P0DMS8 2/20 0.46
ADORA2B P29275 2/20 0.46
XIAP P98170 2/20 0.44
KMT2A Q03164 3/20 0.44
SMN1; SMN2 Q16637 3/20 0.44
HPGD P15428 2/20 0.44
AKT1 P31749 11/20 0.43
AKT2 P31751 9/20 0.43
MAPT P10636 3/20 0.43
MEN1 O00255 2/20 0.43
ALDH1A1 P00352 1/20 0.43
KDM4E B2RXH2 1/20 0.42
CHRM1 P11229 1/20 0.42
FLT1 P17948 1/20 0.42
CLK1 P49759 1/20 0.42
MKNK2 Q9HBH9 1/20 0.42
AKT3 Q9Y243 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
SCHEMBL513961 0.91 ADORA2A (0.53) ADORA2AADORA1ADORA3ADORA2BXIAP
SCHEMBL513821 0.84 KMT2A (0.48) ADORA2AADORA1ADORA3ADORA2BXIAP
SCHEMBL513460 0.82 ADORA2A (0.53) ADORA2AADORA1ADORA3ADORA2BXIAP
SCHEMBL513124 0.82 ALDH1A1 (0.47) ADORA2AADORA1ADORA3ADORA2BXIAP
SCHEMBL513667 0.81 KMT2A (0.57) ADORA2AADORA1ADORA3ADORA2BXIAP
SCHEMBL514227 0.81 AKT1 (0.47) ADORA2AADORA1ADORA3ADORA2BXIAP
SCHEMBL513231 0.80 LMNA (0.58) ADORA2AADORA1ADORA3ADORA2BKMT2A
SCHEMBL12286845 0.78 XIAP (0.45) ADORA2AADORA1ADORA3ADORA2BXIAP
SCHEMBL513827 0.78 KMT2A (0.48) ADORA2AADORA1ADORA3ADORA2BXIAP
SCHEMBL513483 0.73 CDC25B (0.49) AKT1AKT2

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-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
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

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.