SCHEMBL81236

SCHEMBL81236

BrCCCc1csc2ccccc12

nearest known ligand 0.58

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 3/20 0.58
SMN1; SMN2 Q16637 5/20 0.49
IDO1 P14902 1/20 0.47
CHRNA7 P36544 1/20 0.46
CRHBP P24387 1/20 0.45
CRHR2 Q13324 1/20 0.45
CA1 P00915 1/20 0.45
CA2 P00918 1/20 0.45
ALDH1A1 P00352 1/20 0.44
MTNR1A P48039 1/20 0.43
TAAR1 Q96RJ0 1/20 0.40
MAPT P10636 2/20 0.40
TP53 P04637 1/20 0.39
RXFP1 Q9HBX9 1/20 0.39

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
SCHEMBL7845291 0.89 CYP2A6 (0.62) CYP2A6SMN1; SMN2IDO1CHRNA7CRHBP
SCHEMBL5235492 0.81 CYP2A6 (0.67) CYP2A6SMN1; SMN2IDO1CHRNA7CRHBP
SCHEMBL79170 0.81 CYP2A6 (0.69) CYP2A6SMN1; SMN2IDO1CHRNA7CRHBP
SCHEMBL3789614 0.81 CYP2A6 (0.58) CYP2A6SMN1; SMN2IDO1CHRNA7CRHBP
SCHEMBL5546079 0.81 CYP2A6 (0.58) CYP2A6SMN1; SMN2IDO1CHRNA7CRHBP
SCHEMBL2792315 0.80 CYP2A6 (0.67) CYP2A6SMN1; SMN2IDO1CHRNA7CRHBP
SCHEMBL30003342 0.80 CYP2A6 (0.67) CYP2A6SMN1; SMN2IDO1CHRNA7CRHBP
SCHEMBL5540612 0.80 CYP2A6 (0.56) CYP2A6SMN1; SMN2IDO1CHRNA7CRHBP
SCHEMBL368354 0.80 CYP2A6 (0.56) CYP2A6SMN1; SMN2IDO1CHRNA7CRHBP
SCHEMBL7434783 0.80 CYP2A6 (0.67) CYP2A6SMN1; SMN2IDO1CHRNA7CRHBP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2168944-B1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORP (JP) 2016-05-11 EP disclosed
EP-2168944-B1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORP (JP) 2016-05-11 EP disclosed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US disclosed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US disclosed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US disclosed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US disclosed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US disclosed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US disclosed
EP-2168944-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF Mitsubishi Tanabe Pharma Corporation (JP) 2010-03-31 EP disclosed
EP-2168944-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF Mitsubishi Tanabe Pharma Corporation (JP) 2010-03-31 EP disclosed
EP-1537122-B9 ANTIDEPRESSANT INDOLEALKYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXAN METHYLAMINES WYETH CORP (US) 2007-10-31 EP disclosed
EP-1537122-B1 ANTIDEPRESSANT INDOLEALKYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXAN METHYLAMINES WYETH CORP (US) 2007-08-22 EP disclosed
EP-1537122-A1 ANTIDEPRESSANT INDOLEALKYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXAN METHYLAMINES Wyeth (US) 2005-06-08 EP disclosed
US-6800637-B2 Antidepressant indolealkyl derivatives of heterocycle-fused benzodioxan methylamines WYETH 2004-10-05 US disclosed
US-20040138222-A1 Antidepressant indolealkyl derivatives of heterocycle-fused benzodioxan methylamines WYETH 2004-07-15 US disclosed
WO-2004024734-A1 ANTIDEPRESSANT INDOLEALKYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXAN METHYLAMINES WYETH (US) 2004-03-25 WO 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 (2 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-20040138222-A1 Antidepressant indolealkyl derivatives of heterocycle-fused benzodioxan methylamines HTR5A, TPH1, DBH CYP2A6 1160/4885SMN1; SMN2 3101/4885IDO1 363/4885
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF HLA-B, HLA-A, HLA-C CYP2A6 211/4885SMN1; SMN2 3560/4885IDO1 5/4885

“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.