SCHEMBL4087050

SCHEMBL4087050

O=C(CC(=O)Oc1c(F)cccc1[N+](=O)[O-])Oc1c(F)cccc1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HSPB1 P04792 1/20 0.46
RAB9A P51151 3/20 0.42
NPC1 O15118 2/20 0.42
GPR35 Q9HC97 1/20 0.42
ALDH1A1 P00352 5/20 0.41
KDM4E B2RXH2 1/20 0.41
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
CTSD P07339 1/20 0.41
RECQL P46063 1/20 0.40
POLB P06746 2/20 0.39
MAPT P10636 1/20 0.39
HTT P42858 1/20 0.39
TDP1 Q9NUW8 2/20 0.39
THRB P10828 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
SCHEMBL4087059 0.93 HSPB1 (0.43) HSPB1RAB9ANPC1GPR35ALDH1A1
SCHEMBL4087052 0.93 HSPB1 (0.43) HSPB1RAB9ANPC1GPR35ALDH1A1
SCHEMBL27479661 0.84 HSPB1 (0.48) HSPB1RAB9ANPC1GPR35ALDH1A1
SCHEMBL2012344 0.83 HSPB1 (0.48) HSPB1RAB9AGPR35ALDH1A1MEN1
SCHEMBL28920607 0.83 HSPB1 (0.47) HSPB1RAB9ANPC1GPR35ALDH1A1
SCHEMBL4090307 0.83 HSPB1 (0.47) HSPB1RAB9AGPR35ALDH1A1MEN1
SCHEMBL15763944 0.81 KMT2A (0.47) RAB9ANPC1ALDH1A1KMT2APOLB
SCHEMBL16388747 0.80 SMN1; SMN2 (0.45) HSPB1RAB9AALDH1A1KDM4EMEN1
SCHEMBL28478554 0.79 HSPB1 (0.43) HSPB1RAB9ANPC1GPR35ALDH1A1
SCHEMBL27668224 0.77 ALDH1A1 (0.48) HSPB1RAB9ANPC1ALDH1A1MEN1

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 HSPB1 2742/4885RAB9A 2956/4885NPC1 3723/4885
US-20050222148-A1 Phenylaminopropanol derivatives and methods of their use PAH, PNMT, COMT HSPB1 2742/4885RAB9A 2956/4885NPC1 3723/4885
US-20090093469-A1 Phenylaminopropanol Derivatives and Methods of Their Use PAH, PNMT, COMT HSPB1 2742/4885RAB9A 2956/4885NPC1 3723/4885

“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.