SCHEMBL6802823

SCHEMBL6802823

CC(C[CH]C(=O)N[C@H](C#N)CCc1ccccc1)C(N)=O

nearest known ligand 0.56

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSC P53634 6/20 0.56
CTSS P25774 8/20 0.45
TSHR P16473 1/20 0.42
ALDH1A1 P00352 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2C9 P11712 1/20 0.42
MAPK1 P28482 1/20 0.42
CYP2C19 P33261 1/20 0.42
MEN1 O00255 1/20 0.40
HTT P42858 1/20 0.40
KMT2A Q03164 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
HPGD P15428 1/20 0.40

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
SCHEMBL4993085 0.83 CTSS (0.53) CTSS
SCHEMBL2918277 0.76 CTSL (0.31) CTSS
SCHEMBL6840142 0.75 FCER2 (0.49) ALDH1A1CYP2C9CYP2C19
SCHEMBL7649115 0.75 CTSC (0.66) CTSCCTSS
SCHEMBL4994648 0.74 CTSB (0.61) CTSCCTSS
SCHEMBL2914793 0.73 CTSC (0.65) CTSCCTSS
SCHEMBL17152612 0.73 ALDH1A1 (0.50) TSHRALDH1A1CYP1A2CYP3A4CYP2C9
SCHEMBL7391206 0.73 LMNA (0.48) TSHRALDH1A1MEN1HTTKMT2A
SCHEMBL3869379 0.73 CTSC (0.46) CTSCCTSS
SCHEMBL7048555 0.73 MMP2 (0.47) HPGD

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-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 CTSC 13/4885CTSS 1/4885TSHR 2190/4885
US-20030158406-A1 Compounds useful as reversible inhibitors of cathepsin S CTSS, CTSB, CTSV CTSC 13/4885CTSS 1/4885TSHR 2190/4885

“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.