SCHEMBL613602

SCHEMBL613602

BrCc1cccc(Br)c1.[MgH2]

nearest known ligand 0.56

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 4/20 0.56
IDO1 P14902 2/20 0.54
AGXT P21549 2/20 0.54
MAOB P27338 3/20 0.50
ALDH1A1 P00352 2/20 0.48
TRPA1 O75762 1/20 0.48
TSHR P16473 1/20 0.48
PYCR1 P32322 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
TDP1 Q9NUW8 1/20 0.47
CYP11B1 P15538 1/20 0.43
ADRA2C P18825 1/20 0.43
CYP11B2 P19099 1/20 0.43
MAPK1 P28482 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C19 P33261 1/20 0.42

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
SCHEMBL29353789 0.97
SCHEMBL6882 0.97
SCHEMBL10877707 0.89 TAAR1 (0.50) TAAR1IDO1AGXTMAOBALDH1A1
SCHEMBL630242 0.84 TAAR1 (0.45) TAAR1IDO1AGXTMAOBALDH1A1
Toluene SCHEMBL28315319 0.83 ALDH1A1 (0.54) TAAR1IDO1AGXTMAOBALDH1A1
SCHEMBL4410065 0.82 TRPA1 (0.46) TAAR1IDO1AGXTMAOBALDH1A1
SCHEMBL348159 0.81 ALDH1A1 (0.61) TAAR1IDO1AGXTALDH1A1TRPA1
SCHEMBL2213709 0.81 ALDH1A1 (0.61) TAAR1IDO1AGXTALDH1A1TRPA1
SCHEMBL4399626 0.79 TAAR1 (0.74) TAAR1IDO1AGXTMAOBSMN1; SMN2
SCHEMBL9200966 0.79 TAAR1 (0.60) TAAR1IDO1AGXTMAOBALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9452153-B2 Amine derivative compounds for treating ophthalmic diseases and disorders ACUCELA INC. (US) 2016-09-27 US disclosed
US-20160193181-A1 AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA INC. 2016-07-07 US disclosed
CN-105246334-A Macrolides and methods of making and using the same HARVARD COLLEGE 2016-01-13 CN disclosed
US-9056849-B2 Amine derivative compounds for treating ophthalmic diseases and disorders ACUCELA INC. (US) 2015-06-16 US disclosed
US-20140323530-A1 AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA INC. (US) 2014-10-30 US disclosed
US-8716529-B2 Amine derivative compounds for treating ophthalmic diseases and disorders ACUCELA INC. (US) 2014-05-06 US disclosed
US-8450527-B2 Amine derivative compounds for treating ophthalmic diseases and disorders ACUCELA INC. (US) 2013-05-28 US disclosed
US-20120041039-A1 AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA INC. (US) 2012-02-16 US disclosed
US-20120041038-A1 AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA INC. (US) 2012-02-16 US disclosed
US-8076516-B2 Amine derivative compounds for treating ophthalmic diseases and disorders ACUCELA, INC. (US) 2011-12-13 US disclosed
US-20090281149-A1 Amine Derivative Compounds for Treating Ophthalmic Diseases and Disorders ACUCELA, INC. (US) 2009-11-12 US disclosed
EP-2111223-A1 AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS Acucela, Inc. (US) 2009-10-28 EP disclosed
WO-2009058216-A1 AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA, INC. (US) 2009-05-07 WO disclosed
US-20040254230-A1 Method for treating ocular hypertension MERCK FROSST CANADA LTD. (CA) 2004-12-16 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 (6 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-20120041039-A1 AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS PDE6D, CLN6, AADAT TAAR1 120/4885IDO1 505/4885AGXT 1594/4885
US-20140323530-A1 AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS PDE6D, CLN6, AADAT TAAR1 120/4885IDO1 505/4885AGXT 1594/4885
US-20160193181-A1 AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS PDE6D, CLN6, AADAT TAAR1 120/4885IDO1 505/4885AGXT 1594/4885
US-20120041038-A1 AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS PDE6D, CLN6, AADAT TAAR1 120/4885IDO1 505/4885AGXT 1594/4885
US-20040254230-A1 Method for treating ocular hypertension PTGIR, PTGER4, PTGER1 TAAR1 350/4885IDO1 1642/4885AGXT 4113/4885
US-20090281149-A1 Amine Derivative Compounds for Treating Ophthalmic Diseases and Disorders PDE6D, CLN6, AADAT TAAR1 120/4885IDO1 505/4885AGXT 1594/4885

“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.