SCHEMBL411345

SCHEMBL411345

CCn1nc(-c2cccc(-c3cnsn3)c2)c(-c2cccc(C)n2)n1

nearest known ligand 0.35

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 1/20 0.35
CCR1 P32246 1/20 0.34
CCR8 P51685 1/20 0.34
ADORA2A P29274 1/20 0.34
ADORA1 P30542 1/20 0.34
TGFBR1 P36897 16/20 0.34
MAPK14 Q16539 7/20 0.33
METAP2 P50579 1/20 0.33
THRB P10828 1/20 0.32

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
SCHEMBL7100715 0.80 METAP2 (0.40) CYP2A6CCR1CCR8TGFBR1MAPK14
SCHEMBL411346 0.79 TGFBR1 (0.51) ADORA2AADORA1TGFBR1MAPK14
SCHEMBL27755977 0.78 CCR1 (0.46) CYP2A6CCR1CCR8ADORA2AADORA1
SCHEMBL2047167 0.74 TGFBR1 (0.41) CYP2A6TGFBR1MAPK14
SCHEMBL5201161 0.74 TGFBR1 (0.38) CYP2A6CCR1CCR8TGFBR1MAPK14
SCHEMBL6757515 0.72 TGFBR1 (0.59) TGFBR1MAPK14
SCHEMBL6761612 0.72 KDM4E (0.43) TGFBR1MAPK14
SCHEMBL17280145 0.67 CASP1 (0.42) ADORA1
SCHEMBL11990860 0.67 CCR1 (0.68) CYP2A6CCR1CCR8TGFBR1METAP2
SCHEMBL6793018 0.66 GRM5 (0.53)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120115870-A1 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS ALCON RESEARCH, LTD. (US) 2012-05-10 US claimed
US-20110160210-A1 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS ALCON, INC. (CH) 2011-06-30 US claimed
EP-1959949-A2 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS Alcon, Inc. (CH) 2008-08-27 EP claimed
WO-2007070866-A2 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS ALCON, INC. (CH) 2007-06-21 WO claimed
US-20040152738-A1 Pyridyl-substituted triazoles as tgf inhibitors SMITHKLINE BEECHAM CORPORATION 2004-08-05 US claimed
EP-1335916-A1 PYRIDYL-SUBSTITUTED TRIAZOLES AS TGF INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2003-08-20 EP claimed
WO-2002040476-A1 PYRIDYL-SUBSTITUTED TRIAZOLES AS TGF INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2002-05-23 WO claimed
US-20120115870-A1 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS ALCON RESEARCH, LTD. (US) 2012-05-10 US disclosed
US-20120021519-A1 EFFICIENT INDUCTION OF PLURIPOTENT STEM CELLS USING SMALL MOLECULE COMPOUNDS PRESIDENTS AND FELLOWS OF HARVARD COLLEGE (US) 2012-01-26 US disclosed
US-20110160210-A1 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS ALCON, INC. (CH) 2011-06-30 US disclosed
EP-1959949-A2 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS Alcon, Inc. (CH) 2008-08-27 EP disclosed
US-20070142376-A1 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS ALCON, INC. (CH) 2007-06-21 US disclosed
WO-2007070866-A2 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS ALCON, INC. (CH) 2007-06-21 WO disclosed
EP-1335916-A1 PYRIDYL-SUBSTITUTED TRIAZOLES AS TGF INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2003-08-20 EP disclosed
WO-2002040476-A1 PYRIDYL-SUBSTITUTED TRIAZOLES AS TGF INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2002-05-23 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 (4 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-20120115870-A1 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS ALK, ACVR1, ACVR2A CYP2A6 3424/4885CCR1 3807/4885CCR8 2818/4885
US-20110160210-A1 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS ALK, ACVR1, ACVR2A CYP2A6 3424/4885CCR1 3807/4885CCR8 2818/4885
US-20070142376-A1 CONTROL OF INTRAOCULAR PRESSURE USING ALK5 MODULATION AGENTS ALK, ACVR1, ACVR2A CYP2A6 3424/4885CCR1 3807/4885CCR8 2818/4885
US-20040152738-A1 Pyridyl-substituted triazoles as tgf inhibitors TGFBR1, TGFBR2, SMAD3 CYP2A6 264/4885CCR1 15/4885CCR8 92/4885

“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.