SCHEMBL5356529

SCHEMBL5356529

COc1ccccc1N1CCC(C#N)(NC(=O)C(N)CC(C)(C)C)CC1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.44
KDM4E B2RXH2 1/20 0.44
CYP1A2 P05177 1/20 0.44
CYP3A4 P08684 1/20 0.44
HTR1A P08908 1/20 0.44
CYP2D6 P10635 1/20 0.44
ALOX15 P16050 1/20 0.44
HSD17B10 Q99714 1/20 0.44
DRD2 P14416 6/20 0.42
CTSC P53634 2/20 0.41
THRB P10828 1/20 0.41
DRD4 P21917 1/20 0.41
JAK1 P23458 1/20 0.40
SOAT1 P35610 2/20 0.40
MAPT P10636 1/20 0.40
LMNA P02545 1/20 0.40
HTT P42858 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
SCHEMBL5364848 0.87 CTSC (0.43) CYP3A4CTSC
SCHEMBL5366061 0.85 CTSL (0.42) CTSC
SCHEMBL5368741 0.84 CTSC (0.46) CTSC
SCHEMBL5367858 0.83 DRD2 (0.45) ALDH1A1HTR1ADRD2
SCHEMBL5368645 0.82 CTSK (0.51) ALDH1A1KDM4EALOX15HSD17B10CTSC
SCHEMBL5375304 0.82 FFAR4 (0.43) ALDH1A1CTSCDRD4SOAT1MAPT
SCHEMBL6108215 0.81 CTSS (0.53) DRD2
SCHEMBL5356445 0.80 CTSK (0.49) ALDH1A1CYP1A2HSD17B10CTSC
SCHEMBL5372334 0.79 CTSC (0.43) CTSCJAK1
SCHEMBL5364964 0.78 USP2 (0.47) ALDH1A1CYP1A2CYP3A4CYP2D6HSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7279472-B2 Compounds useful as reversible inhibitors of cysteine proteases BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2007-10-09 US disclosed
US-7265132-B2 Compounds useful as reversible inhibitors of cysteine proteases BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2007-09-04 US disclosed
US-7056915-B2 Compounds useful as reversible inhibitors of cysteine proteases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2006-06-06 US disclosed
US-20050032792-A1 Compounds useful as reversible inhibitors of cysteine proteases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2005-02-10 US disclosed
US-20050032772-A1 Compounds useful as reversible inhibitors of cysteine proteases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2005-02-10 US disclosed
US-6756372-B2 FOR THERAPY OF AUTOIMMUNE DISEASES, ALZHEIMER'S DISEASE, ATHEROSCLEROSIS, OSTEOPOROSIS, RHEUMATOID ARTHRITIS, SYSTEMIC LUPUS ERYTHEMATOSUS, CROHN'S DISEASE, ULCERATIVE COLITIS, MULTIPLE SCLEROSIS, GUILLAIN-BARRE SYNDROME, PSORIASIS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2004-06-29 US disclosed
US-20030225270-A1 Compounds useful as reversible inhibitors of cysteine proteases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2003-12-04 US disclosed
US-20030225271-A1 Compounds useful as reversible inhibitors of cysteine proteases BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-12-04 US disclosed
EP-1218372-B1 NOVEL HETEROCYCLIC COMPOUNDS USEFUL AS REVERSIBLE INHIBITORS OF CYSTEINE PROTEASES BOEHRINGER INGELHEIM PHARMA (US) 2003-07-02 EP disclosed
US-6420364-B1 TREATING AUTOIMMUNE DISEASES,ALZHEIMER'S DISEASE, ATHEROSCLEROSIS, OSTEOPOROSIS, BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2002-07-16 US disclosed
US-20020058809-A1 Compounds useful as reversible inhibitors of cysteine proteases EMMANUEL MICHEL JOSE (US) 2002-05-16 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 (5 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-20050032772-A1 Compounds useful as reversible inhibitors of cysteine proteases CTSS, CTSK, CTSB ALDH1A1 2061/4885KDM4E 3975/4885CYP1A2 3853/4885
US-20020058809-A1 Compounds useful as reversible inhibitors of cysteine proteases CTSS, CTSK, CTSB ALDH1A1 1811/4885KDM4E 3983/4885CYP1A2 3843/4885
US-20030225270-A1 Compounds useful as reversible inhibitors of cysteine proteases CTSS, CTSK, CTSB ALDH1A1 1811/4885KDM4E 3983/4885CYP1A2 3843/4885
US-20050032792-A1 Compounds useful as reversible inhibitors of cysteine proteases CTSS, CTSK, CTSB ALDH1A1 1878/4885KDM4E 3824/4885CYP1A2 3701/4885
US-20030225271-A1 Compounds useful as reversible inhibitors of cysteine proteases CTSS, CTSK, CTSB ALDH1A1 1811/4885KDM4E 3983/4885CYP1A2 3843/4885

“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.