SCHEMBL13040086

SCHEMBL13040086

CC(C)NCC(COc1cccc2[nH]ccc12)OC(=O)c1ccc(CO[N+](=O)[O-])cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTR1A P08908 11/20 0.54
▸ ADRB3 P13945 9/20 0.54
▸ ADRB2 P07550 6/20 0.54
▸ ADRB1 P08588 6/20 0.54
▸ CYP1A2 P05177 2/20 0.54
▸ CYP3A4 P08684 2/20 0.54
▸ LMNA P02545 2/20 0.54
▸ HTR1B P28222 2/20 0.54
▸ CYP2D6 P10635 2/20 0.54
▸ OPRK1 P41145 2/20 0.54
▸ SLC6A3 Q01959 2/20 0.54
▸ KDM4E B2RXH2 1/20 0.54
▸ USP2 O75604 1/20 0.54
▸ THRB P10828 1/20 0.54
▸ CYP2C9 P11712 1/20 0.54
▸ TSHR P16473 1/20 0.54
▸ TP53 P04637 1/20 0.54
▸ GLA P06280 1/20 0.54
▸ ALOX15 P16050 1/20 0.54
▸ NFKB1 P19838 1/20 0.54

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
SCHEMBL13077485 0.87 HTR1A (0.55) HTR1AADRB3ADRB2ADRB1CYP1A2
SCHEMBL13040040 0.87 NR2E1 (0.54) HTR1AADRB3ADRB2ADRB1CYP1A2
SCHEMBL14571124 0.85 HTR1A (0.41) HTR1AADRB3ADRB2ADRB1CYP1A2
SCHEMBL14571119 0.84 HTR1A (0.54) HTR1AADRB3ADRB2ADRB1CYP1A2
SCHEMBL13040094 0.84 HTR1A (0.53) HTR1AADRB3ADRB2ADRB1CYP1A2
SCHEMBL14571136 0.76 HTR1A (0.53) HTR1AADRB3ADRB2ADRB1CYP1A2
SCHEMBL13040055 0.74 ADRB2 (0.58) ADRB3ADRB2ADRB1CYP1A2CYP3A4
SCHEMBL13040068 0.74 ADRB2 (0.57) ADRB2ADRB1CYP2D6ADRA1A
SCHEMBL13040046 0.73 ADRB2 (0.60) ADRB3ADRB2ADRB1LMNAKDM4E
SCHEMBL13077578 0.73 HTR1A (0.55) HTR1AADRB3ADRB2ADRB1CYP1A2

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 HTR1A 401/4885ADRB3 6/4885ADRB2 1/4885

“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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