SCHEMBL13222014

SCHEMBL13222014

CC(C)(C)c1nc(-c2ccccn2)nc2ccsc12

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 4/20 0.53
ADORA1 P30542 4/20 0.53
SLC2A1 P11166 2/20 0.48
KDM4E B2RXH2 2/20 0.46
TDP1 Q9NUW8 1/20 0.46
RAB9A P51151 3/20 0.45
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
METAP1 P53582 1/20 0.44
MAPT P10636 3/20 0.41
ALDH1A1 P00352 2/20 0.41
POLB P06746 2/20 0.41
L3MBTL1 Q9Y468 2/20 0.41
ALOX15 P16050 1/20 0.41
RECQL P46063 1/20 0.40
GAA P10253 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
TGFBR1 P36897 1/20 0.39
TP53 P04637 2/20 0.39
NPC1 O15118 2/20 0.38

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
SCHEMBL7922052 0.83 ADORA2A (0.50) ADORA2AADORA1SLC2A1KDM4ETDP1
SCHEMBL15692154 0.81 ADORA2A (0.57) ADORA2AADORA1SLC2A1KDM4ETDP1
SCHEMBL8140885 0.81 ADORA2A (0.53) ADORA2AADORA1SLC2A1KDM4ETDP1
SCHEMBL4740163 0.80 METAP1 (0.60) ADORA2AADORA1SLC2A1KDM4ETDP1
SCHEMBL8381283 0.78 ADORA2A (0.57) ADORA2AADORA1SLC2A1KDM4ETDP1
SCHEMBL577737 0.78 ADORA1 (0.53) ADORA2AADORA1SLC2A1KDM4ETDP1
SCHEMBL577738 0.78 ADORA2A (0.53) ADORA2AADORA1SLC2A1KDM4ETDP1
SCHEMBL20665356 0.78 ADORA1 (0.53) ADORA2AADORA1SLC2A1KDM4ETDP1
SCHEMBL13242410 0.78 ADORA2A (0.60) ADORA2AADORA1SLC2A1KDM4ETDP1
SCHEMBL12192256 0.77 TRPM8 (0.56) ADORA2AADORA1SLC2A1KDM4ETDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9133115-B2 4-amino-4-oxobutanoyl peptides as inhibitors of viral replication ACHILLION PHARMACEUTICALS, INC. (US) 2015-09-15 US disclosed
US-20140113890-A1 NEW 4-AMINO-4-OXOBUTANOYL PEPTIDES AS INHIBITORS OF VIRAL REPLICATION ACHILLION PHARMACEUTICALS, INC. (US) 2014-04-24 US disclosed
US-20100216725-A1 4-AMINO-4-OXOBUTANOYL PEPTIDES AS INHIBITORS OF VIRAL REPLICATION ACHILLION PHARMACEUTICALS, INC. (US) 2010-08-26 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 (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-20140113890-A1 NEW 4-AMINO-4-OXOBUTANOYL PEPTIDES AS INHIBITORS OF VIRAL REPLICATION ZC3HAV1, VIP, ZC3HAV1L ADORA2A 2518/4885ADORA1 669/4885SLC2A1 1660/4885
US-20100216725-A1 4-AMINO-4-OXOBUTANOYL PEPTIDES AS INHIBITORS OF VIRAL REPLICATION ZC3HAV1, VIP, O60361 ADORA2A 2549/4885ADORA1 737/4885SLC2A1 1451/4885

“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.