Sugi Predict

Sugi Predict / Compounds / SCHEMBL3661241

SCHEMBL3661241

SCHEMBL3661241

N#CC(C(N)=O)c1ccc(-c2ccccc2)cc1

nearest known ligand 0.56

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 1/20 0.46
▸ CTSK P43235 2/20 0.42
▸ CTSS P25774 1/20 0.42
▸ ACP3 P15309 2/20 0.42
▸ FFAR1 O14842 1/20 0.41
▸ DPP4 P27487 1/20 0.40
▸ CHRNB2 P17787 1/20 0.40
▸ CHRNA4 P43681 1/20 0.40
▸ CYP1A2 P05177 1/20 0.39
▸ CYP3A4 P08684 1/20 0.39
▸ CTSH P09668 1/20 0.39
▸ CYP2D6 P10635 1/20 0.39
▸ CTSC P53634 1/20 0.39
▸ DHODH Q02127 1/20 0.39
▸ IKBKB O14920 1/20 0.39
▸ ALDH1A1 P00352 1/20 0.38
▸ TDP1 Q9NUW8 1/20 0.38
▸ TSHR P16473 1/20 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
SCHEMBL2927032 0.89 TSHR (0.48) CYP1A2CYP2D6ALDH1A1TDP1TSHR
SCHEMBL2771881 0.89 TSHR (0.48) CYP1A2CYP2D6ALDH1A1TDP1TSHR
SCHEMBL11255814 0.87 TSHR (0.47) CYP1A2CYP2D6ALDH1A1TDP1TSHR
SCHEMBL2925473 0.83 MKNK1 (0.55) CYP1A2CYP3A4DHODHIKBKBALDH1A1
SCHEMBL6795804 0.83 MEN1 (0.58) CYP3A4ALDH1A1TDP1TSHR
SCHEMBL6795829 0.79 ESR1 (0.52) CYP1A2CYP3A4ALDH1A1TSHR
SCHEMBL6802464 0.78 HDAC4 (0.44) CYP1A2CYP3A4CYP2D6ALDH1A1TSHR
SCHEMBL21383218 0.78 LMNA (0.51) ALDH1A1TDP1
SCHEMBL18172114 0.78 MEN1 (0.47) CTSKCYP1A2ALDH1A1
SCHEMBL2926595 0.78 PARP15 (0.43) —

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2231597-A1 PEPTIDYL NITRILES AND USE THEREOF AS DIPEPTIDYL PEPTIDASE I INHIBITORS AstraZeneca AB (SE) 2010-09-29 — — EP disclosed
WO-2009074829-A1 PEPTIDYL NITRILES AND USE THEREOF AS DIPEPTIDYL PEPTIDASE I INHIBITORS ASTRAZENECA AB (SE) 2009-06-18 — — WO disclosed
US-6730671-B2 ENZYME INHIBITOR TREATING AUTOIMMUNE DISEASES, ALZHEIMER'S DISEASE, ATHEROSCLEROSIS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2004-05-04 — — US disclosed
US-20030158406-A1 Compounds useful as reversible inhibitors of cathepsin S BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-08-21 — — US disclosed
US-6608057-B2 Compounds useful as reversible inhibitors of cathepsin S BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-08-19 — — US disclosed
US-20020091259-A1 Compounds useful as reversible inhibitors of cathepsin S CYWIN CHARLES L (US) 2002-07-11 — — US disclosed
US-6395897-B1 DRUGS FOR ENZYME INHIBITORS ANTICOAGULANTS AND TREATMENT OF AUTOIMMUNE DISEASE BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2002-05-28 — — 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-20020091259-A1 Compounds useful as reversible inhibitors of cathepsin S CTSS, CTSB, CTSV PTGS2 826/4885CTSK 4/4885CTSS 1/4885
US-20030158406-A1 Compounds useful as reversible inhibitors of cathepsin S CTSS, CTSB, CTSV PTGS2 826/4885CTSK 4/4885CTSS 1/4885

“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.