SCHEMBL3833704

SCHEMBL3833704

CC(C)C(=O)c1ccc(CCNC(=O)C(F)(F)F)cc1

nearest known ligand 0.57

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MLYCD O95822 2/20 0.46
OPRK1 P41145 1/20 0.43
ESRRG P62508 3/20 0.43
ESRRB O95718 1/20 0.43
LMNA P02545 1/20 0.42
MTNR1A P48039 2/20 0.41
MTNR1B P49286 2/20 0.41
ALDH1A1 P00352 1/20 0.41
POLB P06746 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
KDM4E B2RXH2 1/20 0.41
F13A1 P00488 1/20 0.41
NPC1 O15118 1/20 0.40
RAB9A P51151 1/20 0.40

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
SCHEMBL6388384 0.83 ALDH1A1 (0.53) MLYCDESRRGESRRBLMNAALDH1A1
SCHEMBL3837907 0.82 CA12 (0.49) LMNAALDH1A1POLBSMN1; SMN2KDM4E
SCHEMBL3880596 0.82 EPHX1 (0.52) OPRK1LMNAALDH1A1POLBSMN1; SMN2
SCHEMBL3196978 0.81 MLYCD (0.54) MLYCDESRRGLMNAALDH1A1POLB
SCHEMBL27553724 0.81 ST14 (0.48) ESRRGESRRBLMNAALDH1A1POLB
SCHEMBL10887210 0.81 MLYCD (0.47) MLYCDESRRGESRRBLMNAALDH1A1
SCHEMBL3005286 0.81 MGLL (0.56) MLYCDLMNAMTNR1AMTNR1BALDH1A1
SCHEMBL14141265 0.80 NPC1 (0.59) ALDH1A1POLBSMN1; SMN2KDM4EF13A1
SCHEMBL4179064 0.78 HPGD (0.57) LMNAALDH1A1SMN1; SMN2NPC1RAB9A
SCHEMBL6433557 0.78 KDM4E (0.61) ESRRGESRRBALDH1A1POLBSMN1; SMN2

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 MLYCD 3902/4885OPRK1 20/4885ESRRG 791/4885
US-20060106075-A1 Benzothiazole derivatives having beta-2-adrenoreceptor agonist activity ADRB2, ADRB1, ADRA2C MLYCD 3902/4885OPRK1 20/4885ESRRG 791/4885
US-20150065490-A1 ORGANIC COMPOUNDS ADRB2, ADRA2C, ADRB1 MLYCD 2282/4885OPRK1 16/4885ESRRG 1552/4885

“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.