SCHEMBL5357622

SCHEMBL5357622

CC(C)(C[CH]C(=O)NC1(C#N)CCN(C(=O)Nc2ccccc2)CC1)C(N)=O

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 3/20 0.43
TSHR P16473 2/20 0.43
ALDH1A1 P00352 1/20 0.42
CYP1A2 P05177 3/20 0.41
CYP2D6 P10635 3/20 0.41
CYP3A4 P08684 4/20 0.41
KDM4E B2RXH2 2/20 0.40
CTSB P07858 2/20 0.40
CTSS P25774 2/20 0.40
CTSK P43235 2/20 0.40
FAAH O00519 1/20 0.39
MAPT P10636 1/20 0.39
RBP4 P02753 1/20 0.39
OPRD1 P41143 1/20 0.39
OPRK1 P41145 1/20 0.39
CYP2C9 P11712 1/20 0.39
USP2 O75604 1/20 0.39
JAK2 O60674 1/20 0.38
JAK1 P23458 1/20 0.38
HIF1A Q16665 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
SCHEMBL5362284 0.87 CTSK (0.41) ALDH1A1CTSBCTSSCTSKJAK2
SCHEMBL5365184 0.87 CTSB (0.44) KDM4ECTSBCTSSCTSK
SCHEMBL5368736 0.84 CTSK (0.42) CYP2C19ALDH1A1CYP1A2CYP3A4CTSB
SCHEMBL5365729 0.83 SMN1; SMN2 (0.52) CTSSOPRD1OPRK1
SCHEMBL5358025 0.82 CYP2D6 (0.44) CYP2C19TSHRALDH1A1CYP2D6CYP3A4
SCHEMBL5357481 0.81 CTSS (0.38) CTSBCTSSCTSK
SCHEMBL5356443 0.81 CTSK (0.42) CYP2C19TSHRALDH1A1CYP1A2CYP2D6
SCHEMBL5364843 0.80 ALDH1A1 (0.35) CYP2C19ALDH1A1KDM4EMAPTCYP2C9
SCHEMBL5366057 0.79 CNR1 (0.40) CTSBCTSSCTSK
SCHEMBL5368719 0.79 CTSS (0.42) ALDH1A1CTSBCTSSCTSK

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 CYP2C19 2881/4885TSHR 3173/4885ALDH1A1 2061/4885
US-20020058809-A1 Compounds useful as reversible inhibitors of cysteine proteases CTSS, CTSK, CTSB CYP2C19 2916/4885TSHR 3179/4885ALDH1A1 1811/4885
US-20030225270-A1 Compounds useful as reversible inhibitors of cysteine proteases CTSS, CTSK, CTSB CYP2C19 2916/4885TSHR 3179/4885ALDH1A1 1811/4885
US-20050032792-A1 Compounds useful as reversible inhibitors of cysteine proteases CTSS, CTSK, CTSB CYP2C19 2854/4885TSHR 3208/4885ALDH1A1 1878/4885
US-20030225271-A1 Compounds useful as reversible inhibitors of cysteine proteases CTSS, CTSK, CTSB CYP2C19 2916/4885TSHR 3179/4885ALDH1A1 1811/4885

“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.