SCHEMBL1699073

SCHEMBL1699073

Cc1cc([C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccccc2)[N+](=O)[O-])ccc1Br

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CTSK P43235 4/20 0.39
CTSS P25774 2/20 0.39
GABRB1 P18505 1/20 0.37
GABRB2 P47870 1/20 0.37
AAK1 Q2M2I8 2/20 0.37
MEN1 O00255 2/20 0.36
RAB9A P51151 2/20 0.36
KMT2A Q03164 2/20 0.36
MAPT P10636 1/20 0.35
ATM Q13315 1/20 0.34
ACE P12821 1/20 0.34
MMP13 P45452 1/20 0.34
S1PR3 Q99500 1/20 0.34
NPC1 O15118 1/20 0.34
HTT P42858 1/20 0.34

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
SCHEMBL1709086 0.88 CTSK (0.38) CTSKCTSSGABRB1GABRB2AAK1
SCHEMBL16254012 0.88 CTSK (0.38) CTSKCTSSGABRB1GABRB2AAK1
SCHEMBL17302048 0.76 S1PR3 (0.43) CTSKCTSSGABRB1GABRB2RAB9A
SCHEMBL1709045 0.76 TRPA1 (0.41) CTSKCTSSAAK1MAPTS1PR3
SCHEMBL1708913 0.76 TRPA1 (0.41) CTSKCTSSAAK1MAPTS1PR3
SCHEMBL1699000 0.76 TRPA1 (0.41) CTSKCTSSAAK1MAPTS1PR3
SCHEMBL17302049 0.76 AAK1 (0.41) CTSKCTSSAAK1MEN1RAB9A
SCHEMBL17301886 0.76 AAK1 (0.41) CTSKCTSSAAK1MEN1RAB9A
SCHEMBL17302203 0.76 AAK1 (0.41) CTSKCTSSAAK1MEN1RAB9A
SCHEMBL16239369 0.76 ALDH1A1 (0.41) MEN1KMT2AMAPTHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8889863-B2 Stereoselective methods, catalysts and intermediates for the synthesis of (−)-Nutlin-3 and related compounds VANDERBILT UNIVERSITY (US) 2014-11-18 US disclosed
US-20120088915-A1 STEREOSELECTIVE METHODS, CATALYSTS AND INTERMEDIATES FOR THE SYNTHESIS OF (-)-NUTLIN-3 AND RELATED COMPOUNDS VANDERBILT UNIVERSITY 2012-04-12 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 (1 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-20120088915-A1 STEREOSELECTIVE METHODS, CATALYSTS AND INTERMEDIATES FOR THE SYNTHESIS OF (-)-NUTLIN-3 AND RELATED COMPOUNDS NUTF2, MDM2, CIAPIN1 CTSK 2403/4885CTSS 1005/4885GABRB1 4129/4885

“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.