SCHEMBL1923063

SCHEMBL1923063

O=C(NC(Nc1ccc(Cl)cc1)C(Br)(Br)Br)c1ccc(Br)cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 2/20 0.53
ALDH1A1 P00352 3/20 0.49
MAPT P10636 3/20 0.49
MEN1 O00255 2/20 0.49
KMT2A Q03164 2/20 0.49
CA12 O43570 2/20 0.49
MMP2 P08253 2/20 0.49
CA14 Q9ULX7 1/20 0.49
CNR1 P21554 2/20 0.46
SMN1; SMN2 Q16637 3/20 0.45
LMNA P02545 2/20 0.45
NPSR1 Q6W5P4 1/20 0.45
HTT P42858 4/20 0.44
PTGS2 P35354 1/20 0.44
MMP9 P14780 1/20 0.44
MMP8 P22894 1/20 0.44
MMP14 P50281 1/20 0.44
NPC1 O15118 2/20 0.43
RAB9A P51151 2/20 0.43
NCOA3 Q9Y6Q9 1/20 0.43

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
SCHEMBL1922849 0.90 MEN1 (0.61) TRPA1ALDH1A1MAPTMEN1KMT2A
SCHEMBL1164525 0.89 TRPA1 (0.54) TRPA1ALDH1A1MAPTMEN1KMT2A
SCHEMBL1164020 0.89 TRPA1 (0.51) TRPA1ALDH1A1MAPTMEN1KMT2A
SCHEMBL1923167 0.89 TRPA1 (0.51) TRPA1ALDH1A1MAPTMEN1KMT2A
SCHEMBL1164665 0.88 TRPA1 (0.53) TRPA1ALDH1A1MAPTMEN1KMT2A
SCHEMBL12156719 0.87 SMN1; SMN2 (0.60) TRPA1ALDH1A1MAPTMEN1KMT2A
SCHEMBL1164008 0.87 TRPA1 (0.49) TRPA1ALDH1A1MAPTMEN1KMT2A
SCHEMBL1164220 0.84 TRPA1 (0.50) TRPA1ALDH1A1MAPTMEN1KMT2A
SCHEMBL1923355 0.82 MEN1 (0.69) TRPA1ALDH1A1MAPTMEN1KMT2A
SCHEMBL1164347 0.81 TRPA1 (0.45) TRPA1ALDH1A1MAPTMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8049037-B2 Sphingosine-1-phosphate (S1P) receptor antagonists and methods for use thereof ALLERGAN, INC. (US) 2011-11-01 US disclosed
US-8049037-B2 Sphingosine-1-phosphate (S1P) receptor antagonists and methods for use thereof ALLERGAN, INC. (US) 2011-11-01 US disclosed
US-8049037-B2 Sphingosine-1-phosphate (S1P) receptor antagonists and methods for use thereof ALLERGAN, INC. (US) 2011-11-01 US disclosed
EP-2328863-A1 SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONISTS AND METHODS FOR USE THEREOF Allergan, Inc. (US) 2011-06-08 EP disclosed
WO-2010019646-A1 SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONISTS AND METHODS FOR USE THEREOF ALLERGAN, INC. (US) 2010-02-18 WO disclosed
WO-2010019646-A1 SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONISTS AND METHODS FOR USE THEREOF ALLERGAN, INC. (US) 2010-02-18 WO disclosed
US-20100041715-A1 SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONISTS AND METHODS FOR USE THEREOF ALLERGAN, INC. (US) 2010-02-18 US disclosed
US-20100041715-A1 SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONISTS AND METHODS FOR USE THEREOF ALLERGAN, INC. (US) 2010-02-18 US disclosed
US-20100041715-A1 SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONISTS AND METHODS FOR USE THEREOF ALLERGAN, INC. (US) 2010-02-18 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-20100041715-A1 SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONISTS AND METHODS FOR USE THEREOF S1PR1, S1PR2, S1PR3 TRPA1 932/4885ALDH1A1 2830/4885MAPT 4426/4885

“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.