SCHEMBL3016258

SCHEMBL3016258

CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2[N+](=O)[O-])C(C(=O)OC(C)(C)C)=C(C)N1

nearest known ligand 0.75

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 7/20 0.75
CACNA1C Q13936 6/20 0.75
CYP1A2 P05177 5/20 0.75
CYP3A4 P08684 5/20 0.75
CYP2C9 P11712 5/20 0.75
CYP2C19 P33261 5/20 0.75
CACNA1D Q01668 4/20 0.75
MAPT P10636 4/20 0.75
LMNA P02545 3/20 0.75
KCNH2 Q12809 3/20 0.75
CACNA1F O60840 3/20 0.75
CACNA1S Q13698 3/20 0.75
TSHR P16473 3/20 0.75
NFKB1 P19838 3/20 0.75
ABCC4 O15439 2/20 0.75
ABCB11 O95342 2/20 0.75
ADORA2A P29274 2/20 0.75
ADORA1 P30542 2/20 0.75
OPRM1 P35372 2/20 0.75
SCN1A P35498 2/20 0.75

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
SCHEMBL11368678 0.93 ADORA3 (0.65) ADORA3CACNA1CCYP1A2CYP3A4CYP2C9
SCHEMBL11730841 0.89 ADORA3 (0.60) ADORA3CACNA1CCYP1A2CYP3A4CYP2C9
Nifedipine SCHEMBL3968 0.86 ADORA3 (1.00) ADORA3CACNA1CCYP1A2CYP3A4CYP2C9
Nifedipine SCHEMBL29349595 0.86 ADORA3 (1.00) ADORA3CACNA1CCYP1A2CYP3A4CYP2C9
Nifedipine SCHEMBL1172946 0.86 ADORA3 (1.00) ADORA3CACNA1CCYP1A2CYP3A4CYP2C9
Nifedipine SCHEMBL8851402 0.85 ADORA3 (0.97) ADORA3CACNA1CCYP1A2CYP3A4CYP2C9
Nifedipine SCHEMBL8851397 0.85 ADORA3 (0.97) ADORA3CACNA1CCYP1A2CYP3A4CYP2C9
Nifedipine SCHEMBL5694031 0.85 ADORA3 (0.97) ADORA3CACNA1CCYP1A2CYP3A4CYP2C9
Nifedipine SCHEMBL27961697 0.85 ADORA3 (0.97) ADORA3CACNA1CCYP1A2CYP3A4CYP2C9
Nifedipine SCHEMBL3858071 0.85 ADORA3 (0.97) ADORA3CACNA1CCYP1A2CYP3A4CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100215735-A1 Compounds for Inhibiting Beta-Amyloid Production and Methods of Identifying the Compounds MULLAN MICHAEL J 2010-08-26 US disclosed
US-20100215735-A1 Compounds for Inhibiting Beta-Amyloid Production and Methods of Identifying the Compounds MULLAN MICHAEL J 2010-08-26 US disclosed
US-20100216784-A1 Compounds for Inhibiting Beta-Amyloid Production and Methods of Identifying the Compounds MULLAN MICHAEL J 2010-08-26 US disclosed
US-20100216784-A1 Compounds for Inhibiting Beta-Amyloid Production and Methods of Identifying the Compounds MULLAN MICHAEL J 2010-08-26 US disclosed
US-20100216784-A1 Compounds for Inhibiting Beta-Amyloid Production and Methods of Identifying the Compounds MULLAN MICHAEL J 2010-08-26 US disclosed
US-20100215735-A1 Compounds for Inhibiting Beta-Amyloid Production and Methods of Identifying the Compounds MULLAN MICHAEL J 2010-08-26 US disclosed
US-20080058330-A1 Compounds and Combinations Thereof for Inhibiting Beta-Amyloid Production and Methods of Use Thereof ROSKAMP RESEARCH LLC (US) 2008-03-06 US disclosed
US-20080058330-A1 Compounds and Combinations Thereof for Inhibiting Beta-Amyloid Production and Methods of Use Thereof ROSKAMP RESEARCH LLC (US) 2008-03-06 US disclosed
US-20080058330-A1 Compounds and Combinations Thereof for Inhibiting Beta-Amyloid Production and Methods of Use Thereof ROSKAMP RESEARCH LLC (US) 2008-03-06 US disclosed
US-20070191409-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds ROSKAMP RESEARCH LLC 2007-08-16 US disclosed
US-20070191409-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds ROSKAMP RESEARCH LLC 2007-08-16 US disclosed
US-20070191409-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds ROSKAMP RESEARCH LLC 2007-08-16 US disclosed
US-20070185130-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds ROSKAMP RESEARCH LLC 2007-08-09 US disclosed
US-20070185130-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds ROSKAMP RESEARCH LLC 2007-08-09 US disclosed
US-20070185130-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds ROSKAMP RESEARCH LLC 2007-08-09 US disclosed
US-20070037855-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds ALZHEIMER'S INSTITUTE OF AMERICA, INC. 2007-02-15 US disclosed
US-20070037855-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds ALZHEIMER'S INSTITUTE OF AMERICA, INC. 2007-02-15 US disclosed
US-20070037855-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds ALZHEIMER'S INSTITUTE OF AMERICA, INC. 2007-02-15 US disclosed
US-20060188938-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds ARCHER PHARMACEUTICALS, INC. 2006-08-24 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 (7 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-20080058330-A1 Compounds and Combinations Thereof for Inhibiting Beta-Amyloid Production and Methods of Use Thereof APP, PSEN1, PSEN2 ADORA3 688/4885CACNA1C 81/4885CYP1A2 4108/4885
US-20070191409-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds APP, PSEN1, PSEN2 ADORA3 560/4885CACNA1C 33/4885CYP1A2 3330/4885
US-20070185130-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds APP, PSEN1, PSEN2 ADORA3 560/4885CACNA1C 33/4885CYP1A2 3330/4885
US-20070037855-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds APP, PSEN1, PSEN2 ADORA3 560/4885CACNA1C 33/4885CYP1A2 3330/4885
US-20100216784-A1 Compounds for Inhibiting Beta-Amyloid Production and Methods of Identifying the Compounds APP, PSEN1, PSEN2 ADORA3 560/4885CACNA1C 33/4885CYP1A2 3330/4885
US-20060188938-A1 Compounds for inhibiting beta-amyloid production and methods of identifying the compounds APP, PSEN1, PSEN2 ADORA3 560/4885CACNA1C 33/4885CYP1A2 3330/4885
US-20100215735-A1 Compounds for Inhibiting Beta-Amyloid Production and Methods of Identifying the Compounds APP, PSEN1, PSEN2 ADORA3 560/4885CACNA1C 33/4885CYP1A2 3330/4885

“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.