SCHEMBL4445933

SCHEMBL4445933

COC(=O)[C@@H](N)Cc1ccc(C(F)(F)F)nc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.45
KCNQ3 O43525 1/20 0.45
KCNQ2 O43526 1/20 0.45
KCNQ4 P56696 1/20 0.45
KCNQ5 Q9NR82 1/20 0.45
MRGPRX4 Q96LA9 1/20 0.40
CYP2C8 P10632 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
MGLL Q99685 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP3A5 P20815 1/20 0.39
PPARD Q03181 1/20 0.39
ENPP2 Q13822 3/20 0.38
KCNH2 Q12809 1/20 0.38
ACACB O00763 1/20 0.38
PTGS2 P35354 1/20 0.38
PTPN1 P18031 1/20 0.37
TRPV1 Q8NER1 1/20 0.37

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
SCHEMBL18256345 0.83 GRB2 (0.54) MRGPRX4PTGS2PTPN1
SCHEMBL25298974 0.83 GRB2 (0.54) MRGPRX4PTGS2PTPN1
SCHEMBL31754268 0.83 GRB2 (0.54) MRGPRX4PTGS2PTPN1
SCHEMBL25255517 0.83 GRB2 (0.54) MRGPRX4PTGS2PTPN1
SCHEMBL4440640 0.82 CYP2C9 (0.44) ALDH1A1KCNQ3KCNQ2KCNQ4KCNQ5
Hydrochloric Acid SCHEMBL20586606 0.82 GRB2 (0.52) MRGPRX4PTGS2PTPN1
Hydrochloric Acid SCHEMBL18248200 0.82 GRB2 (0.52) MRGPRX4PTGS2PTPN1
Hydrochloric Acid SCHEMBL29551129 0.82 GRB2 (0.52) MRGPRX4PTGS2PTPN1
SCHEMBL17054271 0.82 ALDH1A1 (0.45) ALDH1A1PTGS2
Trifluoroacetic Acid SCHEMBL30759411 0.81 PTPN1 (0.43) ALDH1A1PTGS2PTPN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1981884-B1 THIAZOLE COMPOUNDS AS PROTEIN KINASE B (PKB) INHIBITORS AMGEN INC (US) 2012-06-13 EP disclosed
US-7718611-B2 Cyclic nonapeptide amides AICURIS GMBH & CO. KG (DE) 2010-05-18 US disclosed
US-7718611-B2 Cyclic nonapeptide amides AICURIS GMBH & CO. KG (DE) 2010-05-18 US disclosed
US-7531507-B2 Acylated nonadepsipeptides containing pyridyl alanine residues AICURIS GMBH & CO. KG (DE) 2009-05-12 US disclosed
US-7531507-B2 Acylated nonadepsipeptides containing pyridyl alanine residues AICURIS GMBH & CO. KG (DE) 2009-05-12 US disclosed
US-7531507-B2 Acylated nonadepsipeptides containing pyridyl alanine residues AICURIS GMBH & CO. KG (DE) 2009-05-12 US disclosed
US-20080070884-A1 Antibiotics; novel class of cell wall biosynthesis inhibitors without cross-resistances to known classes of antibiotics; active analogs of lysobactin with a higher ring stability AICURIS GMBH & CO. KG (DE) 2008-03-20 US disclosed
US-20080070884-A1 Antibiotics; novel class of cell wall biosynthesis inhibitors without cross-resistances to known classes of antibiotics; active analogs of lysobactin with a higher ring stability AICURIS GMBH & CO. KG (DE) 2008-03-20 US disclosed
US-20080070884-A1 Antibiotics; novel class of cell wall biosynthesis inhibitors without cross-resistances to known classes of antibiotics; active analogs of lysobactin with a higher ring stability AICURIS GMBH & CO. KG (DE) 2008-03-20 US disclosed
EP-1809657-A1 CYCLIC NONAPEPTIDE AMIDES AiCuris GmbH & Co. KG (DE) 2007-07-25 EP disclosed
EP-1807443-A1 ACYLATED NONADEPSIPEPTIDES USED AS LYSOBACTIN DERIVATIVES AiCuris GmbH & Co. KG (DE) 2007-07-18 EP disclosed
WO-2006048139-A1 ACYLATED NONADEPSIPEPTIDES USED AS LYSOBACTIN DERIVATIVES AICURIS GMBH & CO. KG (DE) 2006-05-11 WO disclosed
WO-2006048156-A1 CYCLIC NONAPEPTIDE AMIDES AICURIS GMBH & CO. KG (DE) 2006-05-11 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-20080070884-A1 Antibiotics; novel class of cell wall biosynthesis inhibitors without cross-resistances to known classes of antibiotics; active analogs of lysobactin with a higher ring stability AAAS, PGLS, NRDC ALDH1A1 4817/4885KCNQ3 3564/4885KCNQ2 2959/4885

“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.