Sugi Predict

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SCHEMBL4605863

SCHEMBL4605863

CC(C)(CCn1cnc2cc(Cl)c(Cl)cc21)NCC(OC(=O)C(F)(F)F)c1cccc(NS(=O)(=O)c2ccccc2)c1

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ NR1I2 O75469 9/20 0.40
▸ HPGD P15428 2/20 0.39
▸ ADRB3 P13945 1/20 0.39
▸ CTSB P07858 2/20 0.38
▸ CTSS P25774 2/20 0.38
▸ CTSK P43235 2/20 0.38
▸ HTR6 P50406 1/20 0.37
▸ ALDH1A1 P00352 2/20 0.36
▸ LMNA P02545 1/20 0.36
▸ MAPT P10636 1/20 0.36
▸ HTT P42858 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.36
▸ OPRM1 P35372 1/20 0.35
▸ OPRD1 P41143 1/20 0.35
▸ CBLB Q13191 1/20 0.35
▸ IDH1 O75874 1/20 0.35
▸ KMT2A Q03164 1/20 0.34

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
SCHEMBL4605628 0.92 ADRB3 (0.42) NR1I2HPGDADRB3HTR6ALDH1A1
SCHEMBL4918960 0.90 ADRB3 (0.38) NR1I2HPGDADRB3HTR6ALDH1A1
SCHEMBL4908161 0.90 NR1I2 (0.41) NR1I2HPGDADRB3ALDH1A1LMNA
SCHEMBL4895290 0.89 HPGD (0.38) NR1I2HPGDADRB3ALDH1A1LMNA
SCHEMBL4892535 0.89 ADRB3 (0.38) NR1I2HPGDADRB3ALDH1A1LMNA
Trifluoroacetic Acid SCHEMBL4605859 0.89 ADRB3 (0.42) NR1I2HPGDADRB3CTSBCTSS
SCHEMBL4645777 0.88 ADRB3 (0.40) NR1I2HPGDADRB3HTR6ALDH1A1
SCHEMBL4639786 0.88 ADRB3 (0.42) NR1I2HPGDADRB3ALDH1A1LMNA
SCHEMBL4777051 0.88 ADRB3 (0.37) NR1I2HPGDADRB3ALDH1A1LMNA
SCHEMBL4840597 0.88 ADRB3 (0.37) NR1I2HPGDADRB3ALDH1A1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1943229-A1 BENZIMIDAZOLE DERIVATIVES FOR USE AS BETA-3 RECEPTOR AGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-07-16 — — EP disclosed
US-20080103138-A1 Beta-agonists, methods for the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-05-01 — — US disclosed
US-20070112033-A1 N-(3-{2-[3-(6-amino-benzimidazol-1-yl)-1,1-dimethyl-propylamino]-1-hydroxy-ethyl}-phenyl)-benzenesulphonamide; beta(3)-Adrenoceptor agonists; antidiabetic, obesity, insulin resistance BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-17 — — US disclosed
WO-2007048842-A1 BENZIMIDAZOLE DERIVATIVES FOR USE AS BETA-3 RECEPTOR AGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-03 — — 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-20080103138-A1 Beta-agonists, methods for the preparation thereof and their use as pharmaceutical compositions ADRB1, ADRB3, ADRB2 NR1I2 307/4885HPGD 1119/4885ADRB3 2/4885
US-20070112033-A1 N-(3-{2-[3-(6-amino-benzimidazol-1-yl)-1,1-dimethyl-propylamino]-1-hydroxy-ethyl}-phenyl)-benzenesulphonamide; beta(3)-Adrenoceptor agonists; antidiabetic, obesity, insulin resistance ADRB3, ADRB1, ADRA1B NR1I2 103/4885HPGD 2957/4885ADRB3 1/4885

“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.