SCHEMBL4641932

SCHEMBL4641932

COc1cc2c(cc1C(=O)O)ncn2CCC(C)(C)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ADRB3 P13945 11/20 0.42
HPGD P15428 4/20 0.41
ALDH1A1 P00352 3/20 0.41
MEN1 O00255 1/20 0.41
PKM P14618 1/20 0.41
TSHR P16473 1/20 0.41
KMT2A Q03164 1/20 0.41
NR1I2 O75469 1/20 0.38
LMNA P02545 2/20 0.38
MAPT P10636 2/20 0.38
HTT P42858 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
ALOX12 P18054 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
ADRB2 P07550 1/20 0.38
ADRB1 P08588 1/20 0.38
KEAP1 Q14145 1/20 0.37
NFE2L2 Q16236 1/20 0.37
LRRK2 Q5S007 1/20 0.36

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
SCHEMBL4916291 1.00 ADRB3 (0.42) ADRB3HPGDALDH1A1MEN1PKM
SCHEMBL4642400 1.00 ADRB3 (0.42) ADRB3HPGDALDH1A1MEN1PKM
Trifluoroacetic Acid SCHEMBL4907969 0.97 ADRB3 (0.41) ADRB3HPGDALDH1A1MEN1PKM
SCHEMBL4641939 0.91 ADRB3 (0.41) ADRB3HPGDALDH1A1MEN1PKM
SCHEMBL4642404 0.91 ADRB3 (0.41) ADRB3HPGDALDH1A1MEN1PKM
SCHEMBL4916127 0.91 ADRB3 (0.42) ADRB3HPGDKMT2ANR1I2ADRB2
SCHEMBL4649031 0.91 ADRB3 (0.42) ADRB3HPGDKMT2ANR1I2ADRB2
SCHEMBL4649132 0.91 ADRB3 (0.42) ADRB3HPGDKMT2ANR1I2ADRB2
SCHEMBL4645522 0.90 ADRB3 (0.41) ADRB3HPGDMEN1KMT2ANR1I2
SCHEMBL4648539 0.90 ADRB3 (0.41) ADRB3HPGDMEN1KMT2ANR1I2

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 8 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 claimed
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 claimed
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 claimed
WO-2007048842-A1 BENZIMIDAZOLE DERIVATIVES FOR USE AS BETA-3 RECEPTOR AGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-05-03 WO claimed
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 ADRB3 2/4885HPGD 1119/4885ALDH1A1 717/4885
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 ADRB3 1/4885HPGD 2957/4885ALDH1A1 573/4885

“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.