SCHEMBL2952026

SCHEMBL2952026

NC(S)=NCc1ccccc1F

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 4/20 0.45
IDO1 P14902 2/20 0.42
ALDH1A1 P00352 2/20 0.42
GRIN2B Q13224 4/20 0.39
MAOB P27338 1/20 0.38
PARP15 Q460N3 1/20 0.38
PARP14 Q460N5 1/20 0.38
PARP10 Q53GL7 1/20 0.38
AOC3 Q16853 1/20 0.38
GRIN1 Q05586 3/20 0.37
P2RX7 Q99572 1/20 0.36
NOS2 P35228 1/20 0.36
LMNA P02545 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
Hydrochloric Acid SCHEMBL7334784 0.98 IDO1 (0.44) TAAR1IDO1ALDH1A1GRIN2BMAOB
SCHEMBL5068041 0.78 TAAR1 (0.66) TAAR1IDO1GRIN2BGRIN1LMNA
Bromide SCHEMBL4621302 0.78 BACE1 (0.38) TAAR1GRIN2BGRIN1NOS2
Hydrochloric Acid SCHEMBL4797248 0.77 TAAR1 (0.64) TAAR1IDO1GRIN2BGRIN1LMNA
Hydrochloric Acid SCHEMBL3396072 0.77 IDO1 (0.47) TAAR1IDO1ALDH1A1GRIN2BMAOB
Bromide SCHEMBL4622918 0.73 GRIN2B (0.61) TAAR1GRIN2BGRIN1
SCHEMBL1230273 0.71 NOS2 (0.67) GRIN2BGRIN1NOS2
SCHEMBL423414 0.70 TAAR1 (0.50) TAAR1IDO1ALDH1A1AOC3LMNA
SCHEMBL27604357 0.69 TAAR1 (0.50) TAAR1IDO1ALDH1A1MAOBAOC3
Hydrochloric Acid SCHEMBL4003818 0.69 NOS2 (0.64) GRIN2BGRIN1NOS2

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-7754768-B2 Methods and compositions for modulating alpha adrenergic receptor activity ALLERGAN, INC. (US) 2010-07-13 US disclosed
US-20080132576-A1 METHODS AND COMPOSITIONS FOR MODULATING ALPHA ADRENERGIC RECEPTOR ACTIVITY ALLERGAN, INC. 2008-06-05 US disclosed
US-7335803-B2 Methods and compositions for modulating alpha adrenergic receptor activity ALLERGAN, INC. (US) 2008-02-26 US disclosed
EP-1280524-B1 METHODS AND COMPOSITIONS FOR MODULATING ALPHA ADRENERGIC RECEPTOR ACTIVITY ALLERGAN INC (US) 2006-04-05 EP disclosed
EP-1280525-B1 METHODS AND COMPOSITIONS FOR MODULATING ALPHA ADRENERGIC RECEPTOR ACTIVITY ALLERGAN INC (US) 2005-02-09 EP disclosed
US-20030092766-A1 Methods and compositions for modulating alpha adrenergic receptor activity ALLERGAN SALES, INC. 2003-05-15 US disclosed
WO-2003035178-A1 METHODS AND COMPOSITIONS FOR MODULATING ALPHA ADRENERGIC RECEPTOR ACTIVITY ALLERGAN, INC. (US) 2003-05-01 WO disclosed
US-6545182-B2 For pain therapy ALLERGAN SALES, INC. 2003-04-08 US disclosed
EP-1280525-A2 METHODS AND COMPOSITIONS FOR MODULATING ALPHA ADRENERGIC RECEPTOR ACTIVITY Allergan, Inc. (US) 2003-02-05 EP disclosed
EP-1280524-A2 METHODS AND COMPOSITIONS FOR MODULATING ALPHA ADRENERGIC RECEPTOR ACTIVITY Allergan, Inc. (US) 2003-02-05 EP disclosed
US-20020058839-A1 Methods and compositions for modulating alpha adrenergic receptor activity ALLERGAN SALES, INC. 2002-05-16 US disclosed
US-6313172-B1 ADMINISTERING HYDROXYETHYLTHIOUREA DERIVATIVE FOR THERAPY OF PAIN IN MAMMAL ALLERGAN SALES, INC. 2001-11-06 US disclosed
WO-2001078703-A2 METHODS AND COMPOSITIONS FOR MODULATING ALPHA ADRENERGIC RECEPTOR ACTIVITY ALLERGAN, INC. (US) 2001-10-25 WO disclosed
WO-2001078702-A2 METHODS AND COMPOSITIONS FOR MODULATING ALPHA ADRENERGIC RECEPTOR ACTIVITY ALLERGAN, INC. (US) 2001-10-25 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 (3 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-20020058839-A1 Methods and compositions for modulating alpha adrenergic receptor activity ADRB2, ADRA2A, ADRA2C TAAR1 235/4885IDO1 3608/4885ALDH1A1 1420/4885
US-20080132576-A1 METHODS AND COMPOSITIONS FOR MODULATING ALPHA ADRENERGIC RECEPTOR ACTIVITY ADRB2, ADRA2A, ADRB1 TAAR1 437/4885IDO1 3481/4885ALDH1A1 1656/4885
US-20030092766-A1 Methods and compositions for modulating alpha adrenergic receptor activity ADRB2, ADRA2A, ADRB1 TAAR1 437/4885IDO1 3481/4885ALDH1A1 1656/4885

“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.