SCHEMBL3837513

SCHEMBL3837513

O[C@@H]1CCC[C@H]1C1CCCCC1

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CA1 P00915 2/20 0.43
CA2 P00918 2/20 0.43
CA4 P22748 2/20 0.43
SLC18A3 Q16572 3/20 0.41
ALDH1A1 P00352 1/20 0.37
CTDSP1 Q9GZU7 2/20 0.34
KDM4E B2RXH2 1/20 0.34
APOBEC3A P31941 1/20 0.34
APOBEC3G Q9HC16 1/20 0.34
TSHR P16473 1/20 0.33
CYP1A2 P05177 1/20 0.32
CYP2D6 P10635 1/20 0.32
HSD11B1 P28845 1/20 0.31
HSD11B2 P80365 1/20 0.31
GSR P00390 1/20 0.31

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
SCHEMBL15178081 1.00 CA1 (0.43) CA1CA2CA4SLC18A3ALDH1A1
SCHEMBL3837510 1.00 CA1 (0.43) CA1CA2CA4SLC18A3ALDH1A1
SCHEMBL23240064 1.00 CA1 (0.43) CA1CA2CA4SLC18A3ALDH1A1
SCHEMBL3837514 1.00 CA1 (0.43) CA1CA2CA4SLC18A3ALDH1A1
SCHEMBL13767450 0.97 CA1 (0.46) CA1CA2CA4SLC18A3ALDH1A1
SCHEMBL712232 0.97 CA1 (0.46) CA1CA2CA4SLC18A3ALDH1A1
SCHEMBL7923389 0.97 CA1 (0.46) CA1CA2CA4SLC18A3ALDH1A1
SCHEMBL21757863 0.97 CA1 (0.46) CA1CA2CA4SLC18A3ALDH1A1
SCHEMBL14446407 0.97 CA1 (0.46) CA1CA2CA4SLC18A3ALDH1A1
SCHEMBL8161261 0.97 CA1 (0.46) CA1CA2CA4SLC18A3ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150065490-A1 ORGANIC COMPOUNDS NOVARTIS AG (CH) 2015-03-05 US disclosed
EP-1529038-B1 BENZOTHIAZOLE DERIVATIVES HAVING BETA-2-ADRENORECEPTOR AGONIST ACTIVITY NOVARTIS AG (CH) 2009-10-07 EP disclosed
US-20070249586-A1 Benzothiazole derivatives having beta-2-adrenoreceptor agonist activity CUENOUD BERNARD 2007-10-25 US disclosed
US-20060106075-A1 Benzothiazole derivatives having beta-2-adrenoreceptor agonist activity NOVARTIS AG (CH) 2006-05-18 US disclosed
EP-1529038-A1 BENZOTHIAZOLE DERIVATIVES HAVING BETA-2-ADRENORECEPTOR AGONIST ACTIVITY Novartis AG (CH) 2005-05-11 EP disclosed
WO-2004016601-A1 BENZOTHIAZOLE DERIVATIVES HAVING BETA-2-ADRENORECEPTOR AGONIST ACTIVITY NOVARTIS AG (CH) 2004-02-26 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 (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-20070249586-A1 Benzothiazole derivatives having beta-2-adrenoreceptor agonist activity ADRB2, ADRB1, ADRA2C CA1 3851/4885CA2 739/4885CA4 3670/4885
US-20060106075-A1 Benzothiazole derivatives having beta-2-adrenoreceptor agonist activity ADRB2, ADRB1, ADRA2C CA1 3851/4885CA2 739/4885CA4 3670/4885
US-20150065490-A1 ORGANIC COMPOUNDS ADRB2, ADRA2C, ADRB1 CA1 1482/4885CA2 214/4885CA4 873/4885

“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.