SCHEMBL12733348

SCHEMBL12733348

N#COB1CCN(c2ccc(C#N)c([N+](=O)[O-])c2)CC1

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 1/20 0.45
MAPT P10636 11/20 0.40
ALDH1A1 P00352 6/20 0.40
HTT P42858 1/20 0.40
CYP1A2 P05177 3/20 0.40
CYP2C19 P33261 3/20 0.40
L3MBTL1 Q9Y468 2/20 0.40
LMNA P02545 3/20 0.40
HPGD P15428 2/20 0.39
SIRT6 Q8N6T7 3/20 0.38
CYP2C9 P11712 2/20 0.38
CYP3A4 P08684 1/20 0.38
KMT2A Q03164 2/20 0.38
MEN1 O00255 1/20 0.38
RECQL P46063 1/20 0.37
THRB P10828 1/20 0.37
PKM P14618 1/20 0.37

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
SCHEMBL10078921 0.85 VCAM1 (0.42) VCAM1MAPTALDH1A1HTTCYP1A2
SCHEMBL4301297 0.82 MAPT (0.59) VCAM1MAPTALDH1A1HTTCYP1A2
SCHEMBL12733342 0.80 MAPT (0.61) VCAM1MAPTALDH1A1HTTCYP1A2
SCHEMBL1114152 0.78 MAPT (0.60) VCAM1MAPTALDH1A1HTTCYP1A2
SCHEMBL82777 0.78 MAPT (0.60) VCAM1MAPTALDH1A1HTTL3MBTL1
SCHEMBL16318379 0.75 VCAM1 (0.50) VCAM1MAPTALDH1A1HTTCYP1A2
SCHEMBL16318378 0.75 VCAM1 (0.50) VCAM1MAPTALDH1A1HTTCYP1A2
SCHEMBL10058378 0.74 LMNA (0.46) VCAM1MAPTALDH1A1HTTCYP1A2
SCHEMBL1114019 0.71 LMNA (0.63) MAPTALDH1A1LMNA
SCHEMBL4804985 0.70 KMT2A (0.47) VCAM1MAPTALDH1A1HTTCYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110098305-A1 ARYLSULFONAMIDE COMPOUNDS, COMPOSITIONS AND METHODS OF USE BAELL JONATHAN BAYLDON 2011-04-28 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-20110098305-A1 ARYLSULFONAMIDE COMPOUNDS, COMPOSITIONS AND METHODS OF USE BAX, API5, BCL2 VCAM1 3262/4885MAPT 4404/4885ALDH1A1 4380/4885

“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.