Sugi Predict

Sugi Predict / Compounds / SCHEMBL3973661

SCHEMBL3973661

SCHEMBL3973661

[O]Cc1cccc2[nH]c(CF)nc12

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ GRIN2B Q13224 2/20 0.36
▸ CHEK1 O14757 1/20 0.36
▸ CYP1A2 P05177 1/20 0.36
▸ CYP2D6 P10635 1/20 0.36
▸ PARP1 P09874 2/20 0.35
▸ HTR6 P50406 4/20 0.35
▸ MGAM O43451 2/20 0.34
▸ GAA P10253 2/20 0.34
▸ SI P14410 2/20 0.34
▸ MGAM2 Q2M2H8 2/20 0.34
▸ GNRHR P30968 1/20 0.33
▸ GRIN1 Q05586 1/20 0.33
▸ NPC1 O15118 1/20 0.33
▸ RAB9A P51151 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ PDE10A Q9Y233 1/20 0.33
▸ MEN1 O00255 1/20 0.33
▸ HTT P42858 1/20 0.33
▸ KMT2A Q03164 1/20 0.33

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
SCHEMBL3968950 0.83 DDAH1 (0.50) CHEK1HTR6GAASMN1; SMN2HTT
SCHEMBL3969731 0.76 CHEK1 (0.35) GRIN2BCHEK1HTR6MGAMGAA
SCHEMBL7260713 0.76 NPC1 (0.46) GRIN2BCYP1A2CYP2D6PARP1MGAM
SCHEMBL4191637 0.76 PARP1 (0.53) CYP1A2CYP2D6PARP1NPC1RAB9A
SCHEMBL3968193 0.75 ALDH1A1 (0.49) GRIN2BCYP1A2CYP2D6PARP1GAA
SCHEMBL3968187 0.75 ALDH1A1 (0.43) GRIN2BCYP1A2CYP2D6PARP1NPC1
SCHEMBL3968508 0.75 MEN1 (0.58) PARP1GAAGNRHRMEN1KMT2A
SCHEMBL3969183 0.75 GRIN2B (0.60) GRIN2BCYP1A2CYP2D6PARP1MGAM
SCHEMBL2899660 0.74 DDAH1 (0.55) CHEK1HTR6GAASMN1; SMN2HTT
SCHEMBL3968217 0.73 KDM4E (0.44) PARP1GAAGNRHRMEN1KMT2A

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 5 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
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
WO-2003040103-A1 β-SULFONE DERIVATIVES AS INHIBITORS OF MATRIX METALLOPROTEINASES AND/OR TNF-α CONVERTING ENZYME (TACE) BRISTOL-MYERS SQUIBB COMPANY (US) 2003-05-15 — — 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 GRIN2B 966/4885CHEK1 4379/4885CYP1A2 1247/4885

“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.