SCHEMBL616639

SCHEMBL616639

CC(C)Cc1ccc2c(c1)C[C@@H](N)C2

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CA1 P00915 3/20 0.42
CA2 P00918 3/20 0.42
CA12 O43570 2/20 0.42
CA7 P43166 2/20 0.42
CA14 Q9ULX7 2/20 0.42
GABRA1 P14867 1/20 0.41
GABRB2 P47870 1/20 0.41
FYN P06241 1/20 0.39
DRD2 P14416 2/20 0.36
DRD3 P35462 2/20 0.36
MEN1 O00255 1/20 0.36
POLB P06746 1/20 0.36
MAPT P10636 1/20 0.36
KMT2A Q03164 1/20 0.36
EPHX1 P07099 1/20 0.35
OPRK1 P41145 1/20 0.35

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
SCHEMBL616640 1.00 CA1 (0.42) CA1CA2CA12CA7CA14
SCHEMBL29342057 0.83 DRD2 (0.42) DRD2DRD3MAPTOPRK1
SCHEMBL11919099 0.79 CA1 (0.46) CA1CA2CA12CA7CA14
SCHEMBL16245888 0.78 GABRA1 (0.38) GABRA1GABRB2MEN1POLBMAPT
SCHEMBL29342649 0.78 OPRK1 (0.38) DRD2DRD3OPRK1
SCHEMBL8688959 0.76 CTSD (0.44) CA1CA2CA12CA7CA14
SCHEMBL2933697 0.73 GABRA1 (0.46) GABRA1GABRB2MEN1POLBMAPT
SCHEMBL23570446 0.73 GABRA1 (0.42) GABRA1GABRB2MEN1POLBMAPT
SCHEMBL5739567 0.73 CA1 (0.43) CA1CA2CA12CA7CA14
Hydrochloric Acid SCHEMBL3837555 0.72 HTR2A (0.45) CA1CA2CA12CA7CA14

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120041041-A1 5-HYDROXY-BENZOTHIAZOLE DERIVATIVES HAVING BETA-2-ADRENORECEPTOR AGONIST ACTIVITY NOVARTIS AG 2012-02-16 US disclosed
US-8076489-B2 3H-benzothiazol-2-one derivatives, for example, (R)-7-[2-(1,1-dimethyl-2-phenyl-ethylamino)-1-hydroxy-ethyl]-5-hydroxy-3H-benzothiazol-2-one; useful for treating conditions that are prevented or alleviated by activation of the beta 2-adrenoreceptor NOVARTIS AG (CH) 2011-12-13 US disclosed
EP-1819686-B1 5-HYDROXY-BENZOTHIAZOLE DERIVATIVES HAVING BETA-2-ADRENORECPTOR AGONIST ACTIVITY NOVARTIS AG (CH) 2011-08-17 EP disclosed
EP-2305659-A1 5-hydroxy-benzothiazole derivatives having beta-2-adrenoreceptor agonist activity Novartis AG (CH) 2011-04-06 EP disclosed
US-20080096940-A1 5-Hydroxy-Benzothiazole Derivatives Having Beta-2-Adrenoreceptor Agonist Activity NOVARTIS AG (CH) 2008-04-24 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 (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-20120041041-A1 5-HYDROXY-BENZOTHIAZOLE DERIVATIVES HAVING BETA-2-ADRENORECEPTOR AGONIST ACTIVITY ADRB2, ADRB1, ADRA2C CA1 3843/4885CA2 998/4885CA12 4759/4885
US-20080096940-A1 5-Hydroxy-Benzothiazole Derivatives Having Beta-2-Adrenoreceptor Agonist Activity ADRB2, ADRB1, ADRA2C CA1 3843/4885CA2 998/4885CA12 4759/4885

“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.