SCHEMBL17377997

SCHEMBL17377997

NCCCN(CCCO)C(=O)OCc1ccccc1

nearest known ligand 0.86

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CCR6 P51684 1/20 0.61
PAX8 Q06710 1/20 0.61
ALDH1A1 P00352 3/20 0.42
MAPK1 P28482 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
SLC6A2 P23975 1/20 0.41
SLC6A3 Q01959 1/20 0.41
KMT2A Q03164 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
LTA4H P09960 1/20 0.40
EPHX2 P34913 1/20 0.40
MC4R P32245 1/20 0.39
MC5R P33032 1/20 0.39
MC3R P41968 1/20 0.39
LIMK2 P53671 1/20 0.39
ADRA2C P18825 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39

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
SCHEMBL759516 0.93 CCR6 (0.66) CCR6PAX8ALDH1A1MAPK1L3MBTL1
SCHEMBL7535687 0.91 CCR6 (0.64) CCR6PAX8ALDH1A1MAPK1L3MBTL1
SCHEMBL4173945 0.86 CCR6 (0.59) CCR6PAX8ALDH1A1MAPK1L3MBTL1
SCHEMBL2076709 0.86 CCR6 (0.59) CCR6PAX8SLC6A2SLC6A3KMT2A
SCHEMBL15355992 0.86 CCR6 (0.59) CCR6PAX8ALDH1A1MAPK1L3MBTL1
SCHEMBL18057683 0.86 CCR6 (0.61) CCR6PAX8ALDH1A1MAPK1L3MBTL1
SCHEMBL10181395 0.86 CCR6 (0.61) CCR6PAX8ALDH1A1MAPK1L3MBTL1
SCHEMBL2076254 0.85 CCR6 (0.62) CCR6PAX8L3MBTL1
SCHEMBL16585962 0.85 CCR6 (0.60) CCR6PAX8ALDH1A1MAPK1L3MBTL1
SCHEMBL5557184 0.85 CCR6 (0.58) CCR6PAX8ALDH1A1MAPK1L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220017432-A1 CONJUGATES DERIVED FROM NON-STEROIDAL ANTI-INFLAMMATORY DRUGS AND METHODS OF USE THEREOF IN IMAGING Reiley Pharmaceuticals, Inc. 2022-01-20 US disclosed
US-9850183-B2 Conjugates derived from non-steroidal anti-inflammatory drugs and methods of use thereof in imaging Reiley Pharmaceuticals, Inc. (US) 2017-12-26 US disclosed
US-20150374858-A1 CONJUGATES DERIVED FROM NON-STEROIDAL ANTI-INFLAMMATORY DRUGS AND METHODS OF USE THEREOF IN IMAGING Reiley Pharmaceuticals, Inc. 2015-12-31 US disclosed
WO-2015200187-A1 CONJUGATES DERIVED FROM NON-STEROIDAL ANTI-INFLAMMATORY DRUGS AND METHODS OF USE THEREOF IN IMAGING Reiley Pharmaceuticals, Inc. (US) 2015-12-30 WO 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-20220017432-A1 CONJUGATES DERIVED FROM NON-STEROIDAL ANTI-INFLAMMATORY DRUGS AND METHODS OF USE THEREOF IN IMAGING PTGES3, PTGES, HPGDS CCR6 137/4885PAX8 3350/4885ALDH1A1 626/4885
US-20150374858-A1 CONJUGATES DERIVED FROM NON-STEROIDAL ANTI-INFLAMMATORY DRUGS AND METHODS OF USE THEREOF IN IMAGING PTGES3, PTGES, HPGDS CCR6 137/4885PAX8 3350/4885ALDH1A1 626/4885

“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.