SCHEMBL4129300

SCHEMBL4129300

CC(C)CNc1nc(C#N)ncc1Br

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSK P43235 8/20 0.46
CTSL P07711 5/20 0.41
CTSS P25774 3/20 0.41
CTSB P07858 2/20 0.41
KCNH2 Q12809 1/20 0.41
CDK1 P06493 2/20 0.40
CDK2 P24941 2/20 0.40
IGF1R P08069 1/20 0.38
CCNB1 P14635 1/20 0.35
CCNE1 P24864 1/20 0.35
CNR1 P21554 1/20 0.34
CNR2 P34972 1/20 0.34
KDM4E B2RXH2 2/20 0.33
ALDH1A1 P00352 2/20 0.33
GAA P10253 2/20 0.33
HPGD P15428 2/20 0.33
MAPT P10636 1/20 0.33
ALOX15 P16050 1/20 0.33
HSD17B10 Q99714 1/20 0.33
ESR1 P03372 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
SCHEMBL3451474 0.79 CTSS (0.50) CTSKCTSLCTSSKCNH2CDK1
SCHEMBL31480308 0.77 CDK1 (0.36) CTSKCTSLCTSSCDK1CDK2
SCHEMBL5255861 0.77 CDK1 (0.39) CTSKCTSLCTSSCDK1CDK2
SCHEMBL4144113 0.76 ESR1 (0.46) CDK1CDK2IGF1RCCNB1CCNE1
SCHEMBL16318461 0.71 MAP3K7 (0.39) CTSKCTSLCTSSCTSBCDK1
SCHEMBL5260320 0.71 CTSS (0.43) CTSKCTSLCTSSKCNH2LRRK2
SCHEMBL5256754 0.70 CTSS (0.44) CTSKCTSLCTSSKCNH2LRRK2
SCHEMBL4137242 0.69 HRH4 (0.50) CTSKKDM4EALDH1A1GAAHPGD
SCHEMBL3925590 0.69 CTSK (0.66) CTSKCTSLCTSSCTSBKCNH2
SCHEMBL25949583 0.68 AAK1 (0.43) CTSKCTSLCTSSCTSBMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090054467-A1 Pyrrolo Pyrimidines as Agents for the Inhibition of Cystein Proteases BETSCHART CLAUDIA 2009-02-26 US disclosed
US-20090054467-A1 Pyrrolo Pyrimidines as Agents for the Inhibition of Cystein Proteases BETSCHART CLAUDIA 2009-02-26 US disclosed
US-20090054467-A1 Pyrrolo Pyrimidines as Agents for the Inhibition of Cystein Proteases BETSCHART CLAUDIA 2009-02-26 US disclosed
US-7452886-B2 Pyrrolo pyrimidines as agents for the inhibition of cystein proteases NOVARTIS AG (CH) 2008-11-18 US disclosed
US-7452886-B2 Pyrrolo pyrimidines as agents for the inhibition of cystein proteases NOVARTIS AG (CH) 2008-11-18 US disclosed
US-7452886-B2 Pyrrolo pyrimidines as agents for the inhibition of cystein proteases NOVARTIS AG (CH) 2008-11-18 US disclosed
CN-100372849-C Pyrrolopyrimidines as cysteine protease inhibitors NOVARTIS AG (CH) 2008-03-05 CN disclosed
EP-1423391-B8 PYRROLO PYRIMIDINES AS AGENTS FOR THE INHIBITION OF CYSTEIN PROTEASES NOVARTIS AG (CH) 2007-12-12 EP disclosed
EP-1423391-B1 PYRROLO PYRIMIDINES AS AGENTS FOR THE INHIBITION OF CYSTEIN PROTEASES NOVARTIS AG (CH) 2006-05-17 EP disclosed
US-20050054851-A1 Pyrrolo pyrimidines as agents for the inhibition of cystein proteases NOVARTIS AG (CH) 2005-03-10 US disclosed
CN-1549817-A Pyrrolo pyrimidines, process for their preparation, their use and pharmaceutical compositions containing them ��˹��ŵ�� 2004-11-24 CN disclosed
EP-1423391-A1 PYRROLO PYRIMIDINES AS AGENTS FOR THE INHIBITION OF CYSTEIN PROTEASES Novartis AG (CH) 2004-06-02 EP disclosed
WO-2003020721-A1 PYRROLO PYRIMIDINES AS AGENTS FOR THE INHIBITION OF CYSTEIN PROTEASES NOVARTIS AG (CH) 2003-03-13 WO disclosed
WO-2003020721-A1 PYRROLO PYRIMIDINES AS AGENTS FOR THE INHIBITION OF CYSTEIN PROTEASES NOVARTIS AG (CH) 2003-03-13 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 (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-20050054851-A1 Pyrrolo pyrimidines as agents for the inhibition of cystein proteases CTSK, CTSS, CTSZ CTSK 1/4885CTSL 7/4885CTSS 2/4885
US-20090054467-A1 Pyrrolo Pyrimidines as Agents for the Inhibition of Cystein Proteases CTSK, CTSS, CTSZ CTSK 1/4885CTSL 7/4885CTSS 2/4885

“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.