SCHEMBL3971847

SCHEMBL3971847

[CH2]c1cccc2[nH]c(CC)nc12

nearest known ligand 0.53

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
DDAH1 O94760 1/20 0.53
ADORA3 P0DMS8 3/20 0.46
ADORA1 P30542 3/20 0.46
ADORA2A P29274 2/20 0.46
CHEK1 O14757 1/20 0.40
GAA P10253 1/20 0.39
HTT P42858 1/20 0.39
L3MBTL1 Q9Y468 2/20 0.37
TP53 P04637 1/20 0.37
ALDH1A1 P00352 1/20 0.37
GLA P06280 1/20 0.37
TNKS2 Q9H2K2 1/20 0.37
HTR6 P50406 1/20 0.36

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
SCHEMBL3969731 0.82 CHEK1 (0.35) DDAH1CHEK1GAAL3MBTL1ALDH1A1
SCHEMBL30518181 0.80 DDAH1 (0.55) DDAH1GAAALDH1A1
SCHEMBL4919548 0.80 DDAH1 (0.55) DDAH1GAAALDH1A1
SCHEMBL2899660 0.80 DDAH1 (0.55) DDAH1ADORA3ADORA1ADORA2ACHEK1
SCHEMBL10072578 0.79 GRIN1 (0.54) DDAH1ADORA3ADORA1ADORA2ACHEK1
SCHEMBL28871267 0.79 DDAH1 (0.53) DDAH1ADORA3ADORA1ADORA2ACHEK1
SCHEMBL8599171 0.79 CHEK1 (0.61) DDAH1ADORA3ADORA1ADORA2ACHEK1
SCHEMBL1918622 0.79 DDAH1 (0.53) DDAH1ADORA3ADORA1ADORA2ACHEK1
SCHEMBL17308357 0.79 DDAH1 (0.53) DDAH1ADORA3ADORA1ADORA2ACHEK1
SCHEMBL31029252 0.79 DDAH1 (0.53) DDAH1ADORA3ADORA1ADORA2ACHEK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7595317-B2 Barbituric acid derivatives as inhibitors of TNF-α converting enzyme (TACE) and/or matrix metalloproteinases BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-29 US disclosed
US-7294624-B2 Osteoporosis; antiarthritic agents BRISTOL MYERS SQUIBB COMPANY (US) 2007-11-13 US disclosed
US-20070167451-A1 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-alpha CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES DUAN JINGWU 2007-07-19 US disclosed
US-6884806-B2 Bicyclic lactam derivatives as inhibitors of matrix metalloproteinases and/or TNF-α converting enzyme (TACE) BRISTOL-MYERS SQUIBB COMPANY (US) 2005-04-26 US disclosed
WO-2003055856-A2 BICYCLIC LACTAM DERIVATIVES AS INHIBITORS OF MATRIX METALLOPROTEINASES AND/OR TNF-α CONVERTING ENZYME (TACE) BRISTOL-MYERS SQUIBB COMPANY (US) 2003-07-10 WO disclosed
WO-2003053941-A2 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-ALPHA CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES BRISTOL-MYERS SQUIBB COMPANY (US) 2003-07-03 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 (1 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-20070167451-A1 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-alpha CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES TNF, MMP9, MMP3 DDAH1 710/4885ADORA3 552/4885ADORA1 495/4885

“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.