Sugi Predict

Sugi Predict / Compounds / SCHEMBL2793249

SCHEMBL2793249

SCHEMBL2793249

CN(C)CC#Cc1ccc(F)cc1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ TDP1 Q9NUW8 2/20 0.42
▸ ATM Q13315 1/20 0.42
▸ BCHE P06276 1/20 0.38
▸ ACHE P22303 1/20 0.38
▸ PDE7A Q13946 1/20 0.36
▸ MAPT P10636 3/20 0.35
▸ MAPK1 P28482 2/20 0.35
▸ ALDH1A1 P00352 1/20 0.35
▸ VCAM1 P19320 1/20 0.35
▸ L3MBTL1 Q9Y468 2/20 0.34
▸ RAB9A P51151 1/20 0.34
▸ PIK3CA P42336 1/20 0.34
▸ CYP2A6 P11509 1/20 0.34
▸ HSPB1 P04792 1/20 0.34
▸ GRM5 P41594 1/20 0.34

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
SCHEMBL2571777 0.89 ATM (0.46) TDP1ATMBCHEACHEPDE7A
SCHEMBL12225780 0.75 TSHR (0.49) MAPTALDH1A1L3MBTL1CYP2A6
SCHEMBL2570859 0.74 SLC6A2 (0.38) ALDH1A1PIK3CACYP2A6
SCHEMBL3498644 0.73 ATM (0.55) TDP1ATMPDE7AMAPTMAPK1
SCHEMBL28623382 0.72 ATM (0.46) TDP1ATMPDE7AMAPTMAPK1
SCHEMBL404745 0.72 VCAM1 (0.64) TDP1ATMPDE7AMAPTALDH1A1
SCHEMBL1407841 0.71 ALDH1A1 (0.43) PDE7AMAPTMAPK1ALDH1A1
SCHEMBL13231961 0.71 ALDH1A1 (0.38) ALDH1A1PIK3CACYP2A6
SCHEMBL1042168 0.70 SLC40A1 (0.42) TDP1ATMPDE7AMAPTMAPK1
SCHEMBL13262511 0.69 ATM (0.55) TDP1ATMBCHEACHEMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2382197-B1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMA (US) 2016-10-05 — — EP disclosed
US-8999976-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-04-07 — — US disclosed
US-20140235625-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-21 — — US disclosed
US-8633189-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 — — US disclosed
US-20130196983-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-08-01 — — US disclosed
US-8367660-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-02-05 — — US disclosed
US-20100168094-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-01 — — 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 (3 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-20130196983-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC2 TDP1 4738/4885ATM 3062/4885BCHE 3861/4885
US-20140235625-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC2 TDP1 4738/4885ATM 3062/4885BCHE 3861/4885
US-20100168094-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC2 TDP1 4738/4885ATM 3062/4885BCHE 3861/4885

“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.