SCHEMBL10254701

SCHEMBL10254701

Cc1cccc(C)c1OCC(C)NC(=O)[C@H](CCCCNC(=N)N[N+](=O)[O-])NC(=O)OC(C)(C)C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SIRT5 Q9NXA8 1/20 0.41
▸ CXCR3 P49682 2/20 0.39
▸ HDAC4 P56524 5/20 0.38
▸ HDAC1 Q13547 5/20 0.38
▸ HDAC3 O15379 3/20 0.38
▸ HDAC7 Q8WUI4 3/20 0.38
▸ HDAC2 Q92769 3/20 0.38
▸ HDAC10 Q969S8 3/20 0.38
▸ HDAC11 Q96DB2 3/20 0.38
▸ HDAC8 Q9BY41 3/20 0.38
▸ HDAC6 Q9UBN7 3/20 0.38
▸ HDAC9 Q9UKV0 3/20 0.38
▸ HDAC5 Q9UQL6 3/20 0.38
▸ CA1 P00915 3/20 0.38
▸ CA2 P00918 3/20 0.38
▸ ALDH1A1 P00352 1/20 0.38
▸ TSHR P16473 1/20 0.38
▸ TGM2 P21980 1/20 0.37
▸ KLK7 P49862 2/20 0.36
▸ KLK5 Q9Y337 2/20 0.36

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
SCHEMBL11965182 0.88 CA1 (0.47) SIRT5CXCR3HDAC4HDAC1HDAC3
SCHEMBL11953231 0.87 SIRT5 (0.43) SIRT5CXCR3HDAC4HDAC1HDAC3
SCHEMBL10253756 0.86 MMP1 (0.40) SIRT5CXCR3HDAC4HDAC1HDAC3
SCHEMBL10254540 0.83 JAK3 (0.41) SIRT5CXCR3HDAC4HDAC1HDAC3
SCHEMBL880800 0.83 CTSK (0.47) SIRT5CXCR3CA2ALDH1A1TSHR
SCHEMBL10264028 0.83 CA1 (0.54) SIRT5CXCR3CA1CA2ALDH1A1
SCHEMBL10255746 0.81 HDAC4 (0.43) HDAC4HDAC1HDAC3HDAC7HDAC2
SCHEMBL10255598 0.78 ADRB2 (0.39) SIRT5CXCR3HDAC4HDAC1HDAC3
SCHEMBL11953254 0.78 L3MBTL1 (0.52) KLK7KLK5CTSKCTSSMAPT
SCHEMBL11953236 0.78 CTSS (0.41) HDAC4HDAC1HDAC3HDAC7HDAC2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120196933-A1 MEXILETINE PRODRUGS FRANKLIN RICHARD (GB) 2012-08-02 — — US disclosed
WO-2012085586-A1 MEXILETINE PRODRUGS SHIRE, LLC (US) 2012-06-28 — — WO disclosed
US-20110028552-A1 MEXILETINE AMINO ACID AND PEPTIDE PRODRUGS AND USES THEREOF SHIRE LLC 2011-02-03 — — US disclosed
US-20110028552-A1 MEXILETINE AMINO ACID AND PEPTIDE PRODRUGS AND USES THEREOF SHIRE LLC 2011-02-03 — — 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-20120196933-A1 MEXILETINE PRODRUGS SLC16A1, MTPN, SLC16A3 SIRT5 535/4885CXCR3 4313/4885HDAC4 536/4885
US-20110028552-A1 MEXILETINE AMINO ACID AND PEPTIDE PRODRUGS AND USES THEREOF VIP, TRPV1, LNPEP SIRT5 2307/4885CXCR3 1256/4885HDAC4 1277/4885

“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.

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