SCHEMBL13040108

SCHEMBL13040108

CC(C)(C)N(C[C@H](O)COc1ccccc1C1CCCC1)C(=O)CCCO[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTR1A P08908 2/20 0.48
▸ CYP1A2 P05177 2/20 0.48
▸ USP2 O75604 1/20 0.48
▸ ADRA2A P08913 1/20 0.48
▸ CYP2D6 P10635 1/20 0.48
▸ CHRM1 P11229 1/20 0.48
▸ CYP2C9 P11712 1/20 0.48
▸ DRD1 P21728 1/20 0.48
▸ TBXA2R P21731 1/20 0.48
▸ PTGS1 P23219 1/20 0.48
▸ SLC6A2 P23975 1/20 0.48
▸ SLC6A4 P31645 1/20 0.48
▸ ADRA1A P35348 1/20 0.48
▸ OPRM1 P35372 1/20 0.48
▸ DRD3 P35462 1/20 0.48
▸ KCNH2 Q12809 1/20 0.48
▸ HTR1D P28221 2/20 0.40
▸ HTR1B P28222 2/20 0.40
▸ PRMT5 O14744 2/20 0.39
▸ WDR77 Q9BQA1 1/20 0.39

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
SCHEMBL13040102 0.88 CYP2D6 (0.40) HTR1ACYP1A2USP2ADRA2ACYP2D6
SCHEMBL13077548 0.87 HTR1A (0.51) HTR1ACYP1A2USP2ADRA2ACYP2D6
SCHEMBL14571137 0.81 HTR1A (0.49) HTR1ACYP1A2USP2ADRA2ACYP2D6
SCHEMBL13040104 0.78 ADRA2A (0.41) HTR1ACYP1A2USP2ADRA2ACYP2D6
SCHEMBL13077516 0.77 HTR1A (0.50) HTR1ACYP1A2USP2ADRA2ACYP2D6
SCHEMBL10505569 0.77 HTR1A (0.57) HTR1ACYP1A2USP2ADRA2ACYP2D6
SCHEMBL13040106 0.75 HTR1A (0.55) HTR1ACYP1A2USP2ADRA2ACYP2D6
SCHEMBL10505246 0.75 HTR1A (0.48) HTR1ACYP1A2USP2ADRA2ACYP2D6
SCHEMBL13077002 0.75 CYP2D6 (0.41) HTR1ACYP1A2USP2ADRA2ACYP2D6
SCHEMBL10429386 0.74 ADRA2A (0.60) HTR1ACYP1A2USP2ADRA2ACYP2D6

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 401/4885CYP1A2 106/4885USP2 3492/4885

“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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