SCHEMBL4080174

SCHEMBL4080174

O=[N+]([O-])c1cc(F)ccc1NF

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TDP1 Q9NUW8 3/20 0.55
▸ ATM Q13315 1/20 0.55
▸ KCNMA1 Q12791 1/20 0.52
▸ MAPT P10636 3/20 0.46
▸ MAPK1 P28482 3/20 0.46
▸ ALDH1A1 P00352 3/20 0.46
▸ ALDH3A1 P30838 1/20 0.46
▸ L3MBTL1 Q9Y468 2/20 0.45
▸ PDE7A Q13946 1/20 0.44
▸ HSPB1 P04792 2/20 0.41
▸ BCHE P06276 1/20 0.41
▸ ACHE P22303 1/20 0.41
▸ MEN1 O00255 2/20 0.41
▸ KMT2A Q03164 2/20 0.41
▸ LMNA P02545 1/20 0.41
▸ POLB P06746 1/20 0.41
▸ SMN1; SMN2 Q16637 1/20 0.41
▸ HTT P42858 1/20 0.41
▸ RAB9A P51151 1/20 0.41
▸ EPAS1 Q99814 1/20 0.40

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
SCHEMBL28559787 0.83 TDP1 (0.53) TDP1ATMKCNMA1MAPTMAPK1
SCHEMBL103506 0.83 HCAR3 (0.58) TDP1ATMKCNMA1MAPTMAPK1
SCHEMBL30016445 0.83 HCAR3 (0.58) TDP1ATMKCNMA1MAPTMAPK1
Hydrochloric Acid SCHEMBL9208634 0.81 TDP1 (0.52) TDP1ATMKCNMA1MAPTMAPK1
SCHEMBL8065650 0.81 ALDH1A1 (0.58) TDP1MAPTMAPK1ALDH1A1L3MBTL1
SCHEMBL7532822 0.80 TDP1 (0.50) TDP1ATMKCNMA1MAPTMAPK1
SCHEMBL7532814 0.80 TDP1 (0.50) TDP1ATMKCNMA1MAPTMAPK1
SCHEMBL1266702 0.79 KCNMA1 (0.62) TDP1ATMKCNMA1MAPTMAPK1
SCHEMBL4090213 0.79 HCAR3 (0.61) TDP1ATMKCNMA1MAPTMAPK1
SCHEMBL31527690 0.79 TDP1 (0.49) TDP1ATMKCNMA1MAPTMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090099164-A1 Phenylaminopropanol Derivatives and Methods of Their Use WYETH (US) 2009-04-16 — — US disclosed
US-7517899-B2 Phenylaminopropanol derivatives and methods of their use WYETH (US) 2009-04-14 — — US disclosed
US-20090093469-A1 Phenylaminopropanol Derivatives and Methods of Their Use WYETH (US) 2009-04-09 — — US disclosed
EP-1732887-B1 1-(1H-INDOL-1-YL)-3-(4-METHYLPIPERAZIN-1-YL)-1-PHENYL PROPAN-2-OL DERIVATIVES AND RELATED COMPOUNDS AS MODULATORS OF THE NOREPINEPHRINE (NE) AND THE SEROTONINE (5-HT) ACTIVITY AND THE MONOAMINE REUPTAKE FOR THE TREATMENT OF VASOMOTOR SYMPTOMS (VMS) WYETH CORP (US) 2008-01-09 — — EP disclosed
US-20050222148-A1 Phenylaminopropanol derivatives and methods of their use WYETH (US) 2005-10-06 — — 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-20090099164-A1 Phenylaminopropanol Derivatives and Methods of Their Use PAH, PNMT, COMT TDP1 322/4885ATM 1594/4885KCNMA1 2565/4885
US-20050222148-A1 Phenylaminopropanol derivatives and methods of their use PAH, PNMT, COMT TDP1 322/4885ATM 1594/4885KCNMA1 2565/4885
US-20090093469-A1 Phenylaminopropanol Derivatives and Methods of Their Use PAH, PNMT, COMT TDP1 322/4885ATM 1594/4885KCNMA1 2565/4885

“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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