SCHEMBL3414946

SCHEMBL3414946

CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.70

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.70
CYP1A2 P05177 2/20 0.48
NPSR1 Q6W5P4 2/20 0.46
TSHR P16473 1/20 0.46
HTT P42858 1/20 0.44
TDP1 Q9NUW8 1/20 0.40
PKM P14618 1/20 0.40
HSD17B10 Q99714 1/20 0.40
KMT2A Q03164 3/20 0.39
LMNA P02545 1/20 0.39
MAPT P10636 1/20 0.39
ITGA4 P13612 1/20 0.39
ITGB7 P26010 1/20 0.39
PDK1 Q15118 1/20 0.39
PDK2 Q15119 1/20 0.39
PDK3 Q15120 1/20 0.39
PDK4 Q16654 1/20 0.39
POLB P06746 1/20 0.38
GAA P10253 1/20 0.38
SMN1; SMN2 Q16637 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
SCHEMBL17083920 0.92 ALDH1A1 (0.64) ALDH1A1CYP1A2NPSR1TSHRHTT
SCHEMBL8805565 0.87 ALDH1A1 (0.56) ALDH1A1CYP1A2NPSR1TSHRHTT
SCHEMBL7877446 0.87 ALDH1A1 (0.56) ALDH1A1CYP1A2NPSR1TSHRHTT
SCHEMBL16811748 0.87 ALDH1A1 (0.56) ALDH1A1CYP1A2NPSR1TSHRHTT
SCHEMBL9889546 0.86 ALDH1A1 (0.53) ALDH1A1CYP1A2NPSR1TSHRHTT
SCHEMBL8330910 0.85 ALDH1A1 (0.55) ALDH1A1CYP1A2NPSR1TSHRHTT
SCHEMBL9108238 0.84 ALDH1A1 (0.57) ALDH1A1CYP1A2NPSR1TSHRHTT
SCHEMBL29923915 0.83 ALDH1A1 (1.00) ALDH1A1CYP1A2NPSR1TSHRTDP1
SCHEMBL12788041 0.83 ALDH1A1 (1.00) ALDH1A1CYP1A2NPSR1TSHRTDP1
SCHEMBL8804897 0.82 ALDH1A1 (0.51) ALDH1A1CYP1A2NPSR1TSHRHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160145247-A1 Aminomethyl-Biaryl Derivatives Complement Factor D inhibitors and uses thereof NOVARTIS AG (CH) 2016-05-26 US disclosed
US-20160145247-A1 Aminomethyl-Biaryl Derivatives Complement Factor D inhibitors and uses thereof NOVARTIS AG (CH) 2016-05-26 US disclosed
US-20160145247-A1 Aminomethyl-Biaryl Derivatives Complement Factor D inhibitors and uses thereof NOVARTIS AG (CH) 2016-05-26 US disclosed
WO-2015009977-A1 AMINOMETHYL-BIARYL DERIVATIVES AS COMPLEMENT FACTOR D INHIBITORS AND USES THEREOF NOVARTIS AG (CH) 2015-01-22 WO disclosed
EP-2262795-A1 MUSCARINIC RECEPTOR AGONISTS, COMPOSITIONS, METHODS OF TREATMENT THEREOF, AND PROCESSES FOR PREPARATION THEREOF AstraZeneca AB (SE) 2010-12-22 EP disclosed
WO-2009110844-A1 MUSCARINIC RECEPTOR AGONISTS, COMPOSITIONS, METHODS OF TREATMENT THEREOF, AND PROCESSES FOR PREPARATION THEREOF ASTRAZENECA AB (SE) 2009-09-11 WO disclosed
WO-2009110844-A1 MUSCARINIC RECEPTOR AGONISTS, COMPOSITIONS, METHODS OF TREATMENT THEREOF, AND PROCESSES FOR PREPARATION THEREOF ASTRAZENECA AB (SE) 2009-09-11 WO disclosed
US-20090221642-A1 MUSCARINIC RECEPTOR AGONISTS, COMPOSITIONS, METHODS OF TREATMENT THEREOF, AND PROCESSES FOR PREPARATION THEREOF-176 ASTRAZENECA AB (SE) 2009-09-03 US disclosed
US-20090221642-A1 MUSCARINIC RECEPTOR AGONISTS, COMPOSITIONS, METHODS OF TREATMENT THEREOF, AND PROCESSES FOR PREPARATION THEREOF-176 ASTRAZENECA AB (SE) 2009-09-03 US disclosed
US-20090221642-A1 MUSCARINIC RECEPTOR AGONISTS, COMPOSITIONS, METHODS OF TREATMENT THEREOF, AND PROCESSES FOR PREPARATION THEREOF-176 ASTRAZENECA AB (SE) 2009-09-03 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 (2 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-20090221642-A1 MUSCARINIC RECEPTOR AGONISTS, COMPOSITIONS, METHODS OF TREATMENT THEREOF, AND PROCESSES FOR PREPARATION THEREOF-176 CHRM1, CHRM2, CHRM3 ALDH1A1 1441/4885CYP1A2 312/4885NPSR1 55/4885
US-20160145247-A1 Aminomethyl-Biaryl Derivatives Complement Factor D inhibitors and uses thereof CFD, CFH, CFB ALDH1A1 1468/4885CYP1A2 402/4885NPSR1 3366/4885

“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.