SCHEMBL4131069

SCHEMBL4131069

CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)O

nearest known ligand 0.78

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAS1R3 Q7RTX0 5/20 0.78
TAS1R1 Q7RTX1 5/20 0.78
ALDH1A1 P00352 4/20 0.70
NPC1 O15118 2/20 0.65
RAB9A P51151 2/20 0.65
MEN1 O00255 1/20 0.65
KMT2A Q03164 1/20 0.65
LMNA P02545 1/20 0.64
THRB P10828 1/20 0.64
CTSK P43235 4/20 0.61
MMP2 P08253 1/20 0.60
PIN1 Q13526 1/20 0.57
HPGD P15428 2/20 0.55
POLB P06746 1/20 0.55
MAPT P10636 1/20 0.55
CTSB P07858 1/20 0.55
CTSS P25774 1/20 0.55
TP53 P04637 2/20 0.54
SMN1; SMN2 Q16637 2/20 0.54
PKM P14618 1/20 0.53

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
SCHEMBL14015913 0.90 TAS1R3 (0.78) TAS1R3TAS1R1ALDH1A1NPC1RAB9A
SCHEMBL23874277 0.90 TAS1R3 (0.78) TAS1R3TAS1R1ALDH1A1NPC1RAB9A
SCHEMBL27107052 0.90 TAS1R3 (0.78) TAS1R3TAS1R1ALDH1A1NPC1RAB9A
SCHEMBL6621858 0.89 TAS1R3 (0.76) TAS1R3TAS1R1ALDH1A1NPC1RAB9A
SCHEMBL4356571 0.88 TAS1R3 (1.00) TAS1R3TAS1R1ALDH1A1NPC1RAB9A
SCHEMBL10226448 0.88 TAS1R3 (1.00) TAS1R3TAS1R1ALDH1A1NPC1RAB9A
SCHEMBL12831375 0.88 TAS1R3 (0.74) TAS1R3TAS1R1ALDH1A1NPC1RAB9A
SCHEMBL27557030 0.86 TAS1R3 (0.73) TAS1R3TAS1R1ALDH1A1NPC1RAB9A
SCHEMBL27557029 0.86 TAS1R3 (0.73) TAS1R3TAS1R1ALDH1A1NPC1RAB9A
SCHEMBL28750776 0.85 TAS1R3 (0.71) TAS1R3TAS1R1ALDH1A1NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080262224-A1 Method of Preparation of Benzofuran-2-Carboxylic Acid -Amide SMITHKLINE BEECHAM CORPORATION 2008-10-23 US claimed
EP-1713790-A2 METHOD OF PREPARATION OF BENZOFURAN-2-CARBOXYLIC ACID (S)-3-METHYL-1- ((4S, 7R)-7METHYL-3-OXO-1-(PYRIDINE-2-SULFONYL)-AZ EPAN-4-YLCARBAMOYL-BUTYL)-AMIDE SMITHKLINE BEECHAM CORPORATION (US) 2006-10-25 EP claimed
WO-2005069981-A2 METHOD OF PREPARATION OF BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[(4S, 7R)-7METHYL-3-OXO-1-(PYRIDINE-2-SULFONYL)-AZEPAN-4-YLCARBAMOYL]-BUTYL}-AMIDE SMITHKLINE BEECHAM CORPORATION (US) 2005-08-04 WO claimed
US-20090105259-A1 Acyclic 1,4-Diamines and Uses Thereof SMITHKLINE BEECHAM CORPORATION 2009-04-23 US disclosed
US-20080262224-A1 Method of Preparation of Benzofuran-2-Carboxylic Acid -Amide SMITHKLINE BEECHAM CORPORATION 2008-10-23 US disclosed
US-20080262224-A1 Method of Preparation of Benzofuran-2-Carboxylic Acid -Amide SMITHKLINE BEECHAM CORPORATION 2008-10-23 US disclosed
US-20080262224-A1 Method of Preparation of Benzofuran-2-Carboxylic Acid -Amide SMITHKLINE BEECHAM CORPORATION 2008-10-23 US disclosed
EP-1713790-A2 METHOD OF PREPARATION OF BENZOFURAN-2-CARBOXYLIC ACID (S)-3-METHYL-1- ((4S, 7R)-7METHYL-3-OXO-1-(PYRIDINE-2-SULFONYL)-AZ EPAN-4-YLCARBAMOYL-BUTYL)-AMIDE SMITHKLINE BEECHAM CORPORATION (US) 2006-10-25 EP disclosed
WO-2005069981-A2 METHOD OF PREPARATION OF BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[(4S, 7R)-7METHYL-3-OXO-1-(PYRIDINE-2-SULFONYL)-AZEPAN-4-YLCARBAMOYL]-BUTYL}-AMIDE SMITHKLINE BEECHAM CORPORATION (US) 2005-08-04 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-20080262224-A1 Method of Preparation of Benzofuran-2-Carboxylic Acid -Amide ACMSD, CPS1, BCAT2 TAS1R3 2214/4885TAS1R1 2717/4885ALDH1A1 104/4885
US-20090105259-A1 Acyclic 1,4-Diamines and Uses Thereof TRPV4, TRPC4, TRPV1 TAS1R3 513/4885TAS1R1 487/4885ALDH1A1 1565/4885

“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.