SCHEMBL989683

SCHEMBL989683

NC(=NC(=O)OCc1ccccc1)N(CCCCCCCCCCCCN(C(=O)OCc1ccccc1)C(N)=NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCR6 P51684 1/20 0.45
PAX8 Q06710 1/20 0.45
ALDH1A1 P00352 4/20 0.40
L3MBTL1 Q9Y468 2/20 0.39
MAPK1 P28482 1/20 0.39
SLC6A2 P23975 1/20 0.39
SLC6A3 Q01959 1/20 0.39
KMT2A Q03164 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
PLAU P00749 1/20 0.36
LMNA P02545 2/20 0.36
CHRM2 P08172 1/20 0.36
CHRM5 P08912 1/20 0.36
CHRM1 P11229 1/20 0.36
CHRM3 P20309 1/20 0.36
HCAR2 Q8TDS4 1/20 0.36
CA12 O43570 1/20 0.36
CA1 P00915 1/20 0.36
CA2 P00918 1/20 0.36
CA9 Q16790 1/20 0.36

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
SCHEMBL8039587 0.95 CCR6 (0.42) CCR6PAX8ALDH1A1L3MBTL1MAPK1
SCHEMBL8029844 0.94 HTT (0.42) CCR6PAX8ALDH1A1L3MBTL1MAPK1
SCHEMBL7242187 0.94 HTT (0.42) CCR6PAX8ALDH1A1L3MBTL1MAPK1
SCHEMBL6661417 0.94 CCR6 (0.41) CCR6PAX8ALDH1A1L3MBTL1MAPK1
SCHEMBL7352897 0.93 HTT (0.43) CCR6PAX8ALDH1A1L3MBTL1MAPK1
SCHEMBL7359299 0.91 HTT (0.44) CCR6PAX8ALDH1A1L3MBTL1MAPK1
SCHEMBL7358565 0.88 CCR6 (0.39) CCR6PAX8ALDH1A1L3MBTL1MAPK1
SCHEMBL7355382 0.88 HTT (0.43) CCR6PAX8ALDH1A1L3MBTL1MAPK1
SCHEMBL6827318 0.88 CTSL (0.39) CCR6PAX8ALDH1A1L3MBTL1MAPK1
SCHEMBL9228435 0.85 ALDH1A1 (0.41) CCR6PAX8ALDH1A1L3MBTL1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8012985-B2 parasiticides, in particularly against Plasmodium and babesia; antimalarial agents CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (C.N.R.S.) (FR) 2011-09-06 US disclosed
EP-2275100-A2 Compounds with anti-parasitic activity and drugs containing said compounds Centre National de la Recherche Scientifique (CNRS) (FR) 2011-01-19 EP disclosed
EP-2266555-A2 Compounds with antiparasitic activity and medicines containing same Centre National de la Recherche Scientifique (CNRS) (FR) 2010-12-29 EP disclosed
EP-2260840-A2 Compounds with antiparasitic activity and medicines containing same Centre National de la Recherche Scientifique (CNRS) (FR) 2010-12-15 EP disclosed
EP-2260841-A2 Compounds with antiparasitic activity and medicines containing same Centre National de la Recherche Scientifique (CNRS) (FR) 2010-12-15 EP disclosed
US-20050176819-A1 Compounds with antiparasitic activity and medicines containing same CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (C.N. (FR) 2005-08-11 US disclosed
EP-1524972-A2 COMPOUNDS WITH ANTIPARASITIC ACTIVITY AND MEDICINES CONTAINING SAME CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (CNRS) (FR) 2005-04-27 EP disclosed
WO-2004009068-A2 COMPOUNDS WITH ANTIPARASITIC ACTIVITY AND MEDICINES CONTAINING SAME CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (CNRS) (FR) 2004-01-29 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 (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-20050176819-A1 Compounds with antiparasitic activity and medicines containing same ACHE, MPO, PDF CCR6 4333/4885PAX8 4703/4885ALDH1A1 856/4885

“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.