SCHEMBL4652102

SCHEMBL4652102

COC(=O)c1ccc(-c2cc[n+](C(C)C)cc2)cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 5/20 0.50
CA2 P00918 5/20 0.50
CA12 O43570 4/20 0.50
CA9 Q16790 4/20 0.50
CA14 Q9ULX7 4/20 0.50
TDP1 Q9NUW8 1/20 0.48
CA7 P43166 1/20 0.48
PTPN1 P18031 1/20 0.46
TSHR P16473 1/20 0.46
EGFR P00533 1/20 0.45
ERN1 O75460 1/20 0.45
PDCD1 Q15116 1/20 0.45
CD274 Q9NZQ7 1/20 0.45
ALDH1A1 P00352 2/20 0.44
MAPT P10636 2/20 0.44
KDM4E B2RXH2 1/20 0.44
SETD7 Q8WTS6 1/20 0.44
CYP4A11 Q02928 1/20 0.44
HPGD P15428 1/20 0.43
LOXL2 Q9Y4K0 1/20 0.43

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
SCHEMBL19387238 0.81 CA1 (0.70) CA1CA2CA12CA9CA14
Biphenyl Dimethyl Dicarboxylate SCHEMBL68521 0.81 CA1 (0.70) CA1CA2CA12CA9CA14
Biphenyl Dimethyl Dicarboxylate SCHEMBL2890577 0.79 CA1 (0.67) CA1CA2CA12CA9CA14
SCHEMBL743734 0.79 CA1 (0.57) CA1CA2CA12CA9CA14
SCHEMBL2627834 0.77 CA1 (0.56) CA1CA2CA12CA9CA14
SCHEMBL10009170 0.75 CA1 (0.61) CA1CA2CA12CA9CA14
SCHEMBL27589486 0.75 TSHR (0.64) CA1CA2CA12CA9CA14
SCHEMBL16749645 0.75 CA1 (0.61) CA1CA2CA12CA9CA14
SCHEMBL10243185 0.74 LOXL2 (0.63) CA1CA2CA12CA9CA14
SCHEMBL10243318 0.74 LOXL2 (0.63) CA1CA2CA12CA9CA14

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1254124-B1 DIPEPTIDE NITRILE CATHEPSIN K INHIBITORS NOVARTIS AG (CH) 2008-07-30 EP disclosed
US-20070191392-A1 DIPEPTIDE NITRILE CATHESPIN K INHIBITORS NORVARTIS AG (CH) 2007-08-16 US disclosed
US-20050267129-A1 Dipeptide nitrile cathepsin K inhibitors NORVARTIS AG (CH) 2005-12-01 US disclosed
US-6642239-B2 Compounds such as N-(1-(cyanomethylcarbamoyl)cyclohexyl)-4-(piperazin-1-yl)-benzamide NOVARTIS AG (CH) 2003-11-04 US disclosed
US-20030203919-A1 Dipeptide nitrile cathepsin K inhibitors MISSBACH MARTIN (CH) 2003-10-30 US disclosed
EP-1254124-A1 DIPEPTIDE NITRILE CATHPSIN K INHIBITORS Novartis AG (CH) 2002-11-06 EP disclosed
US-20010016207-A1 Dipeptide nitrile cathepsin K inhibitors NOVARTIS AG (CH) 2001-08-23 US disclosed
WO-2001058886-A1 DIPEPTIDE NITRILE CATHEPSIN K INHIBITORS NOVARTIS AG (CH) 2001-08-16 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 (4 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-20030203919-A1 Dipeptide nitrile cathepsin K inhibitors CTSK, CTSC, CTSS CA1 890/4885CA2 1174/4885CA12 2906/4885
US-20050267129-A1 Dipeptide nitrile cathepsin K inhibitors CTSK, CTSL, CTSV CA1 716/4885CA2 1660/4885CA12 2393/4885
US-20010016207-A1 Dipeptide nitrile cathepsin K inhibitors CTSK, CTSC, CTSS CA1 890/4885CA2 1174/4885CA12 2906/4885
US-20070191392-A1 DIPEPTIDE NITRILE CATHESPIN K INHIBITORS CTSL, CTSK, CTSC CA1 739/4885CA2 1831/4885CA12 2167/4885

“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.