SCHEMBL13587791

SCHEMBL13587791

COC(=O)C1=C(C2CC2)NC(C)=C(C#N)C1c1ccncc1Br

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CACNA1C Q13936 3/20 0.46
MAPT P10636 4/20 0.39
HTT P42858 3/20 0.38
GLA P06280 2/20 0.38
CASP1 P29466 1/20 0.38
KLK7 P49862 1/20 0.38
CASP7 P55210 1/20 0.38
HSD17B10 Q99714 1/20 0.38
NR3C2 P08235 2/20 0.36
KDM4E B2RXH2 4/20 0.36
ALDH1A1 P00352 2/20 0.35
GAA P10253 1/20 0.35
HPGD P15428 1/20 0.35
NPC1 O15118 1/20 0.35
KMT2A Q03164 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35

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
SCHEMBL8255129 0.82 CACNA1C (0.48) CACNA1CMAPTNR3C2
SCHEMBL13587733 0.82 NR3C2 (0.45) CACNA1CMAPTNR3C2
SCHEMBL13587778 0.81 NR3C2 (0.47) CACNA1CMAPTNR3C2
SCHEMBL13587737 0.76 NR3C2 (0.49) MAPTHTTGLACASP1KLK7
SCHEMBL8258778 0.76 ALDH1A1 (0.58) MAPTHTTGLACASP1KLK7
SCHEMBL3812166 0.74 HTT (0.43) CACNA1CMAPTHTTGLACASP1
SCHEMBL8259588 0.74 NR3C2 (0.62) MAPTHTTGLACASP1KLK7
SCHEMBL8252675 0.74 ALDH1A1 (0.39) CACNA1CMAPTHTTGLACASP1
SCHEMBL20954207 0.74 FFAR3 (0.40) CACNA1CMAPTHTTGLACASP1
SCHEMBL8260705 0.74 NR3C2 (0.50) CACNA1CMAPTNR3C2KMT2A

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-20090298872-A1 COMPOUNDS AND COMPOSITIONS AS MODULATORS OF STEROIDAL RECEPTORS AND CALCIUM CHANNEL ACTIVITIES IRM LLC (BM) 2009-12-03 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 (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-20090298872-A1 COMPOUNDS AND COMPOSITIONS AS MODULATORS OF STEROIDAL RECEPTORS AND CALCIUM CHANNEL ACTIVITIES TRPV1, TRPV2, TRPV6 CACNA1C 27/4885MAPT 2904/4885HTT 2576/4885

“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.