SCHEMBL13040104

SCHEMBL13040104

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

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADRA2A P08913 3/20 0.41
▸ USP2 O75604 1/20 0.41
▸ CYP1A2 P05177 1/20 0.41
▸ HTR1A P08908 1/20 0.41
▸ CYP2D6 P10635 1/20 0.41
▸ CHRM1 P11229 1/20 0.41
▸ CYP2C9 P11712 1/20 0.41
▸ DRD1 P21728 1/20 0.41
▸ TBXA2R P21731 1/20 0.41
▸ PTGS1 P23219 1/20 0.41
▸ SLC6A2 P23975 1/20 0.41
▸ SLC6A4 P31645 1/20 0.41
▸ ADRA1A P35348 1/20 0.41
▸ OPRM1 P35372 1/20 0.41
▸ DRD3 P35462 1/20 0.41
▸ KCNH2 Q12809 1/20 0.41
▸ PTGDR2 Q9Y5Y4 2/20 0.38
▸ HTR1D P28221 2/20 0.34
▸ HTR1B P28222 2/20 0.34
▸ ADRA2B P18089 2/20 0.33

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
SCHEMBL13077004 0.88 ADRA2A (0.43) ADRA2AUSP2CYP1A2HTR1ACYP2D6
SCHEMBL13040102 0.86 CYP2D6 (0.40) ADRA2AUSP2CYP1A2HTR1ACYP2D6
SCHEMBL14571131 0.85 HTR1A (0.55) ADRA2AUSP2CYP1A2HTR1ACYP2D6
SCHEMBL13040107 0.85 HTR1A (0.55) ADRA2AUSP2CYP1A2HTR1ACYP2D6
SCHEMBL13040085 0.81 ADRB2 (0.43) ADRA1APTGS2
SCHEMBL13040108 0.78 HTR1A (0.48) ADRA2AUSP2CYP1A2HTR1ACYP2D6
SCHEMBL14571122 0.77 HTR1A (0.42) ADRA2AUSP2CYP1A2HTR1ACYP2D6
SCHEMBL13077516 0.76 HTR1A (0.50) ADRA2AUSP2CYP1A2HTR1ACYP2D6
SCHEMBL13077002 0.76 CYP2D6 (0.41) ADRA2AUSP2CYP1A2HTR1ACYP2D6
SCHEMBL13040106 0.76 HTR1A (0.55) ADRA2AUSP2CYP1A2HTR1ACYP2D6

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 ADRA2A 5/4885USP2 3492/4885CYP1A2 106/4885

“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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