SCHEMBL5161292

SCHEMBL5161292

N=C=O.O=[N+]([O-])c1ccccc1F

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 5/20 0.47
KMT2A Q03164 3/20 0.47
MEN1 O00255 2/20 0.47
ATM Q13315 1/20 0.47
ALDH1A1 P00352 6/20 0.46
HIF1A Q16665 1/20 0.46
HSD17B10 Q99714 1/20 0.45
MAPT P10636 2/20 0.43
NPC1 O15118 1/20 0.43
MAPK1 P28482 1/20 0.43
RAB9A P51151 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
VCAM1 P19320 1/20 0.43
GPR35 Q9HC97 1/20 0.42
HPGD P15428 1/20 0.42
PLAU P00749 1/20 0.42
HSPB1 P04792 1/20 0.41
TSHR P16473 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41

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
SCHEMBL5828 0.89 TDP1 (0.56) TDP1KMT2AMEN1ATMALDH1A1
SCHEMBL29482305 0.89 TDP1 (0.56) TDP1KMT2AMEN1ATMALDH1A1
SCHEMBL12444133 0.89 TDP1 (0.56) TDP1KMT2AMEN1ATMALDH1A1
Hydrogen Sulfide SCHEMBL28228918 0.87 TDP1 (0.54) TDP1KMT2AMEN1ATMALDH1A1
SCHEMBL28001936 0.87 TDP1 (0.54) TDP1KMT2AMEN1ATMALDH1A1
Ethylene SCHEMBL28393415 0.85 TDP1 (0.52) TDP1KMT2AMEN1ATMALDH1A1
Nitrogen SCHEMBL11884111 0.85 TDP1 (0.52) TDP1KMT2AMEN1ATMALDH1A1
SCHEMBL27962906 0.84 TDP1 (0.47) TDP1KMT2AMEN1ATMALDH1A1
SCHEMBL28265640 0.84 ALDH1A1 (0.50) TDP1KMT2AMEN1ATMALDH1A1
SCHEMBL27561729 0.83 NPC1 (0.52) TDP1KMT2AMEN1ATMALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1233013-B1 NOVEL PHENYLALANINE DERIVATIVES AJINOMOTO KK (JP) 2007-02-28 EP disclosed
US-7160874-B2 Phenylalanine derivatives AJINOMOTO CO., INC. (JP) 2007-01-09 US disclosed
US-20050070485-A1 Antagonistic activity to alpha 4 integrin; treating asthma, rheumatoid arthritis; N-[1-N,N-dimethylaminocarbonylcyclopropane-1-ylcarbonyl]-4-({[5-chloro-2-(methylthio)pyrimidine-4-yl]carbonyl}-amino)-L-phenylalanine AJINOMOTO CO., INC. (JP) 2005-03-31 US disclosed
US-6855706-B2 Phenylalanine derivatives AJINOMOTO CO., INC. (JP) 2005-02-15 US disclosed
US-20030149083-A1 Phenylalanine derivatives AJINOMOTO CO. INC (JP) 2003-08-07 US disclosed
EP-1233013-A1 NOVEL PHENYLALANINE DERIVATIVES Ajinomoto Co., Inc. (JP) 2002-08-21 EP 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 (2 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-20030149083-A1 Phenylalanine derivatives ITGB4, ITGA4, ITGB3 TDP1 1291/4885KMT2A 2122/4885MEN1 3773/4885
US-20050070485-A1 Antagonistic activity to alpha 4 integrin; treating asthma, rheumatoid arthritis; N-[1-N,N-dimethylaminocarbonylcyclopropane-1-ylcarbonyl]-4-({[5-chloro-2-(methylthio)pyrimidine-4-yl]carbonyl}-amino)-L-phenylalanine ITGB4, ITGA4, ITGAL TDP1 2797/4885KMT2A 1329/4885MEN1 4319/4885

“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.