SCHEMBL4090578

SCHEMBL4090578

O=[N+]([O-])c1c(F)cccc1NF

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
MAPT P10636 6/20 0.40
MEN1 O00255 4/20 0.40
KMT2A Q03164 4/20 0.40
RAB9A P51151 5/20 0.39
NPC1 O15118 4/20 0.39
MAPK1 P28482 2/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
KAT2B Q92831 1/20 0.39
HTT P42858 2/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
LMNA P02545 2/20 0.36
TSHR P16473 2/20 0.36
GPR35 Q9HC97 1/20 0.36
POLB P06746 1/20 0.36
RORC P51449 1/20 0.35
ARNT P27540 1/20 0.35
EPAS1 Q99814 1/20 0.35
ATM Q13315 1/20 0.35

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
SCHEMBL1855978 0.85 ALDH1A1 (0.45) ALDH1A1TDP1MAPTMEN1KMT2A
SCHEMBL2958662 0.83 KAT2B (0.41) ALDH1A1TDP1MAPTMEN1KMT2A
SCHEMBL29132780 0.83 KMT2A (0.42) ALDH1A1TDP1MAPTMEN1KMT2A
SCHEMBL22325730 0.83 ALDH1A1 (0.44) ALDH1A1TDP1MAPTMEN1KMT2A
SCHEMBL3141471 0.81 MAPT (0.51) ALDH1A1TDP1MAPTMEN1KMT2A
SCHEMBL240574 0.81 TDP1 (0.52) ALDH1A1TDP1MAPTRAB9ANPC1
SCHEMBL28261052 0.79 ARNT (0.43) ALDH1A1TDP1MAPTMEN1KMT2A
SCHEMBL4720362 0.79 TDP1 (0.57) ALDH1A1TDP1MAPTMEN1KMT2A
SCHEMBL4085561 0.79 LMNA (0.41) ALDH1A1TDP1MAPTMEN1KMT2A
SCHEMBL982086 0.79 KAT2B (0.48) ALDH1A1TDP1MAPTMEN1KMT2A

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 ALDH1A1 284/4885TDP1 322/4885MAPT 2326/4885
US-20050222148-A1 Phenylaminopropanol derivatives and methods of their use PAH, PNMT, COMT ALDH1A1 284/4885TDP1 322/4885MAPT 2326/4885
US-20090093469-A1 Phenylaminopropanol Derivatives and Methods of Their Use PAH, PNMT, COMT ALDH1A1 284/4885TDP1 322/4885MAPT 2326/4885

“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.