SCHEMBL4086162

SCHEMBL4086162

NCCCc1ccc(F)cc1[N+](=O)[O-]

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ATM Q13315 1/20 0.53
TDP1 Q9NUW8 1/20 0.53
MPO P05164 4/20 0.45
PDE7A Q13946 1/20 0.43
HSPB1 P04792 2/20 0.41
ALDH1A1 P00352 3/20 0.40
HTT P42858 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
KAT2B Q92831 5/20 0.40
HIF1A Q16665 1/20 0.40
MAPT P10636 2/20 0.39
MAPK1 P28482 1/20 0.39
PRKCQ Q04759 1/20 0.38
VCAM1 P19320 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
SCHEMBL1170113 0.94 ATM (0.50) ATMTDP1MPOPDE7AHSPB1
SCHEMBL3515439 0.89 ATM (0.56) ATMTDP1MPOPDE7AHSPB1
SCHEMBL194408 0.84 ATM (0.53) ATMTDP1MPOPDE7AHSPB1
SCHEMBL3633360 0.83 MEN1 (0.39) ATMTDP1MPOALDH1A1L3MBTL1
SCHEMBL38661659 0.81 CYP1A2 (0.49) ATMTDP1ALDH1A1L3MBTL1MAPT
SCHEMBL3631569 0.80 ALDH1A1 (0.46) TDP1ALDH1A1HTTSMN1; SMN2L3MBTL1
SCHEMBL27668218 0.79 TDP1 (0.52) ATMTDP1PDE7AHSPB1ALDH1A1
SCHEMBL5740951 0.79 TDP1 (0.52) ATMTDP1PDE7AHSPB1ALDH1A1
SCHEMBL3401772 0.79 TDP1 (0.52) ATMTDP1PDE7AHSPB1ALDH1A1
SCHEMBL17870695 0.78 TDP1 (0.59) ATMTDP1MPOPDE7AHSPB1

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
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
EP-1732887-A1 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 (US) 2006-12-20 EP disclosed
WO-2005097744-A1 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 (US) 2005-10-20 WO 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 ATM 1594/4885TDP1 322/4885MPO 1908/4885
US-20050222148-A1 Phenylaminopropanol derivatives and methods of their use PAH, PNMT, COMT ATM 1594/4885TDP1 322/4885MPO 1908/4885
US-20090093469-A1 Phenylaminopropanol Derivatives and Methods of Their Use PAH, PNMT, COMT ATM 1594/4885TDP1 322/4885MPO 1908/4885

“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.