SCHEMBL133271

SCHEMBL133271

COC(=O)C=[N+]([O-])C(C)c1cccc(I)c1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A3 Q01959 1/20 0.39
MEN1 O00255 4/20 0.37
KMT2A Q03164 4/20 0.37
ALDH1A1 P00352 2/20 0.37
MAPT P10636 2/20 0.37
HSP90AA1 P07900 1/20 0.37
HPGD P15428 1/20 0.37
MAPK1 P28482 1/20 0.37
CACNA1B Q00975 1/20 0.37
APBA1 Q02410 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
NLRP1 Q9C000 1/20 0.37
PTGS1 P23219 1/20 0.33
PTGS2 P35354 1/20 0.33
CTSB P07858 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 1/20 0.32
CYP2C19 P33261 1/20 0.32
TRPV1 Q8NER1 2/20 0.32

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
SCHEMBL13006100 1.00 SLC6A3 (0.39) SLC6A3MEN1KMT2AALDH1A1MAPT
SCHEMBL27860935 0.72 SLC6A3 (0.40) SLC6A3KMT2AALDH1A1MAPTHPGD
SCHEMBL12530396 0.71 TRPV1 (0.40) MEN1KMT2AALDH1A1MAPTHSP90AA1
SCHEMBL4413580 0.70 PTGS1 (0.60) SLC6A3MEN1KMT2AALDH1A1MAPT
SCHEMBL5166757 0.69 TRPV1 (0.44) MEN1KMT2AALDH1A1MAPTHSP90AA1
SCHEMBL10333915 0.68 PTGS1 (0.59) MEN1KMT2AALDH1A1MAPTHPGD
SCHEMBL30967863 0.67 SLC6A3 (0.51) SLC6A3MEN1KMT2APTGS1PTGS2
SCHEMBL7004680 0.67 SLC6A3 (0.51) SLC6A3MEN1KMT2APTGS1PTGS2
SCHEMBL15012993 0.67 TRPV1 (0.38) MEN1KMT2AALDH1A1MAPTHSP90AA1
SCHEMBL8801783 0.64 SLC6A3 (0.38) SLC6A3CYP3A4CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1768966-B1 COUMPOUNDS AND METHODS FOR INHIBITING THE INTERACTION OF BCL PROTEINS WITH BINDING PARTNERS INFINITY DISCOVERY INC (US) 2012-03-07 EP disclosed
US-7851637-B2 Compounds and methods for inhibiting the interaction of BCL proteins with binding partners INFINITY PHARMACEUTICALS, INC. (US) 2010-12-14 US disclosed
US-20060025460-A1 Compounds and methods for inhibiting the interaction of BCL proteins with binding partners INFINITY PHARMACEUTICALS, INC. (US) 2006-02-02 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-20060025460-A1 Compounds and methods for inhibiting the interaction of BCL proteins with binding partners BCL3, BCL2, BCLAF1 SLC6A3 4000/4885MEN1 3701/4885KMT2A 2782/4885

“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.