SCHEMBL5161940

SCHEMBL5161940

COc1ccc([N+](=O)[O-])c(OC)c1[C]=O

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.47
TDP1 Q9NUW8 3/20 0.47
TUBB4A P04350 2/20 0.46
TUBB P07437 2/20 0.46
TUBA3C P0DPH7 2/20 0.46
TUBA1B P68363 2/20 0.46
TUBA4A P68366 2/20 0.46
TUBB4B P68371 2/20 0.46
TUBB3 Q13509 2/20 0.46
TUBB2A Q13885 2/20 0.46
TUBB8 Q3ZCM7 2/20 0.46
TUBA3E Q6PEY2 2/20 0.46
TUBA1A Q71U36 2/20 0.46
TUBA1C Q9BQE3 2/20 0.46
TUBB6 Q9BUF5 2/20 0.46
TUBB2B Q9BVA1 2/20 0.46
TUBB1 Q9H4B7 2/20 0.46
L3MBTL1 Q9Y468 2/20 0.42
LMNA P02545 3/20 0.42
KMT2A Q03164 3/20 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
SCHEMBL8377814 0.80 ALDH1A1 (0.55) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL10534522 0.79 ALDH1A1 (0.53) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL2676294 0.78 TDP1 (0.41) ALDH1A1TDP1LMNAKMT2AMAPT
SCHEMBL6973058 0.77 ALDH1A1 (0.52) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL8802940 0.76 ALDH1A1 (0.50) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL9023924 0.76 ALDH1A1 (0.50) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL2549695 0.76 ALDH1A1 (0.50) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL2766454 0.76 ALDH1A1 (0.50) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL1850069 0.76 ALDH1A1 (0.50) ALDH1A1TDP1TUBB4ATUBBTUBA3C
SCHEMBL8809112 0.75 ALDH1A1 (0.46) ALDH1A1TDP1TUBB4ATUBBTUBA3C

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
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
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 (1 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-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 ALDH1A1 912/4885TDP1 2797/4885TUBB4A 325/4885

“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.