SCHEMBL3414455

SCHEMBL3414455

CS(=O)(=O)N1CCCC(CNCCN2[C@@H]3C[CH]C[C@@]2(C(N)=O)CC3)C1

nearest known ligand 0.35

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.33
ALDH1A1 P00352 4/20 0.33
GLA P06280 1/20 0.33
HTT P42858 1/20 0.33
POLB P06746 1/20 0.32
KMT2A Q03164 2/20 0.32
MEN1 O00255 1/20 0.32
CYP2C19 P33261 1/20 0.31
RAB9A P51151 1/20 0.30
ALOX15 P16050 1/20 0.30
MAPK1 P28482 1/20 0.30
NPSR1 Q6W5P4 1/20 0.30
HSD17B10 Q99714 1/20 0.30
KDM4E B2RXH2 1/20 0.30

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
SCHEMBL3409728 0.94 NAMPT (0.31) TSHRALDH1A1GLAHTT
SCHEMBL3416076 0.94 NAMPT (0.31) TSHRALDH1A1GLAHTT
SCHEMBL3413555 0.94 NAMPT (0.31) TSHRALDH1A1GLAHTT
SCHEMBL6021856 0.94 NAMPT (0.31) TSHRALDH1A1GLAHTT
SCHEMBL3411835 0.85 ITGB3 (0.35) ALDH1A1KDM4E
SCHEMBL3409719 0.81
SCHEMBL3412549 0.81
SCHEMBL3414016 0.81
SCHEMBL3414453 0.80 KMT2A (0.42) TSHRALDH1A1POLBKMT2ACYP2C19
SCHEMBL3413738 0.77 KDM1A (0.35) TSHRALDH1A1KMT2AMEN1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7351704-B2 Indazole-carboxamide compounds as 5-HT4 receptor agonists THERAVANCE, INC. (US) 2008-04-01 US claimed
US-20050197335-A1 1-isopropyl-1H-indazole-3-carboxylic acid {(1S,3R,5R)-8-[2-(4-acetylpiperazin-1-yl)-ethyl]8-azabicyclo[3.2.1]oct-3-yl}amide; improved pharmacokinetic, bioavailability; gastrointestinal disorders: irritable bowel syndrome (IBS), chronic constipation, dyspepsia; CNS behavioral, mood disorder THERAVANCE BIOPHARMA R&D IP, LLC 2005-09-08 US claimed
US-20100261716-A1 INDAZOLE-CARBOXAMIDE COMPOUNDS AS 5-HT4 RECEPTOR AGONISTS THERAVANCE, INC. (US) 2010-10-14 US disclosed
US-7674908-B2 Indazole-carboxamide compounds as 5-HT4 receptor agonists THERAVANCE, INC. (US) 2010-03-09 US disclosed
US-20080146807-A1 Indazole-carboxamide compounds as 5-HT4 receptor agonists THERAVANCE BIOPHARMA R&D IP, LLC 2008-06-19 US disclosed
US-7351704-B2 Indazole-carboxamide compounds as 5-HT4 receptor agonists THERAVANCE, INC. (US) 2008-04-01 US disclosed
US-20050197335-A1 1-isopropyl-1H-indazole-3-carboxylic acid {(1S,3R,5R)-8-[2-(4-acetylpiperazin-1-yl)-ethyl]8-azabicyclo[3.2.1]oct-3-yl}amide; improved pharmacokinetic, bioavailability; gastrointestinal disorders: irritable bowel syndrome (IBS), chronic constipation, dyspepsia; CNS behavioral, mood disorder THERAVANCE BIOPHARMA R&D IP, LLC 2005-09-08 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 (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-20050197335-A1 1-isopropyl-1H-indazole-3-carboxylic acid {(1S,3R,5R)-8-[2-(4-acetylpiperazin-1-yl)-ethyl]8-azabicyclo[3.2.1]oct-3-yl}amide; improved pharmacokinetic, bioavailability; gastrointestinal disorders: irritable bowel syndrome (IBS), chronic constipation, dyspepsia; CNS behavioral, mood disorder HTR4, HTR5A, HTR3C TSHR 345/4885ALDH1A1 637/4885GLA 3241/4885
US-20080146807-A1 Indazole-carboxamide compounds as 5-HT4 receptor agonists HTR4, HTR5A, HTR3B TSHR 308/4885ALDH1A1 2309/4885GLA 4664/4885
US-20100261716-A1 INDAZOLE-CARBOXAMIDE COMPOUNDS AS 5-HT4 RECEPTOR AGONISTS HTR4, HTR5A, HTR3B TSHR 308/4885ALDH1A1 2309/4885GLA 4664/4885

“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.