SCHEMBL13040080

SCHEMBL13040080

CC(C)(C)NCC(COc1cccc2c1C[C@@H](O)[C@@H](O)C2)OC(=O)COCCO[N+](=O)[O-]

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADRB2 P07550 9/20 0.56
▸ ADRB1 P08588 7/20 0.56
▸ TSHR P16473 2/20 0.56
▸ LMNA P02545 2/20 0.56
▸ ADRA1A P35348 2/20 0.56
▸ RECQL P46063 1/20 0.56
▸ HTR1A P08908 5/20 0.38
▸ ADRB3 P13945 4/20 0.38
▸ SLC6A4 P31645 4/20 0.38
▸ SLC6A2 P23975 3/20 0.38
▸ OPRK1 P41145 2/20 0.38
▸ PTGS2 P35354 2/20 0.38
▸ CYP2D6 P10635 2/20 0.38
▸ KCNH2 Q12809 2/20 0.38
▸ MLNR O43193 1/20 0.38
▸ NR1I2 O75469 1/20 0.38
▸ MAPT P10636 1/20 0.38
▸ DRD2 P14416 1/20 0.38
▸ ADRA2C P18825 1/20 0.38
▸ HTR2A P28223 1/20 0.38

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
SCHEMBL13040084 0.90 ADRB2 (0.56) ADRB2ADRB1TSHRLMNAADRA1A
SCHEMBL13077521 0.87 ADRB2 (0.58) ADRB2ADRB1TSHRLMNAADRA1A
SCHEMBL13040085 0.86 ADRB2 (0.43) ADRB2ADRB1TSHRLMNAADRA1A
SCHEMBL13040076 0.85 ADRB2 (0.55) ADRB2ADRB1TSHRLMNAADRA1A
SCHEMBL14571131 0.80 HTR1A (0.55) ADRB2ADRB1ADRA1AHTR1AADRB3
SCHEMBL13040107 0.80 HTR1A (0.55) ADRB2ADRB1ADRA1AHTR1AADRB3
SCHEMBL13077540 0.78 ADRB2 (0.58) ADRB2ADRB1TSHRLMNAADRA1A
SCHEMBL13040078 0.75 ADRB2 (0.41) ADRB2ADRB1TSHRLMNAADRA1A
SCHEMBL13077526 0.74 ADRB2 (0.57) ADRB2ADRB1TSHRLMNAADRA1A
SCHEMBL13077494 0.73 ADRB2 (0.44) ADRB2ADRB1TSHRLMNAADRA1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7825263-B2 Nitrooxyderivatives of carvedilol and other beta blockers as antihypertensive NICOX S.A. (FR) 2010-11-02 — — US disclosed
US-20070072854-A1 Nitrooxyderivatives of carvedilol and other beta blockers as antihypertensive NICOX S.A. (FR) 2007-03-29 — — 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 (1 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-20070072854-A1 Nitrooxyderivatives of carvedilol and other beta blockers as antihypertensive ADRB2, ADRB1, ADRA2B ADRB2 1/4885ADRB1 2/4885TSHR 2786/4885

“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.

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