SCHEMBL20530641

SCHEMBL20530641

O=C(NCc1cc(C(F)(F)F)ccc1-c1cccc(CO)c1)OCC1c2ccccc2-c2ccccc21

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 3/20 0.45
KMT2A Q03164 3/20 0.42
MEN1 O00255 1/20 0.42
ATM Q13315 1/20 0.42
EPHX2 P34913 1/20 0.41
MDM2 Q00987 1/20 0.41
CHRM3 P20309 1/20 0.40
PTPN1 P18031 1/20 0.38
SCN9A Q15858 1/20 0.37
RXRA P19793 1/20 0.37
RXRB P28702 1/20 0.37
RXRG P48443 1/20 0.37
MGLL Q99685 1/20 0.37
OPRD1 P41143 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
SCHEMBL20530673 0.93 KMT2A (0.42) PTGDR2KMT2AMEN1ATMEPHX2
SCHEMBL20530627 0.88 EPHX2 (0.47) KMT2AEPHX2CHRM3OPRD1
SCHEMBL30466807 0.86 PTGDR2 (0.41) PTGDR2KMT2AMEN1ATMEPHX2
SCHEMBL20530646 0.86 PTGDR2 (0.41) PTGDR2KMT2AMEN1ATMEPHX2
SCHEMBL29639572 0.86 EPHX2 (0.43) KMT2AEPHX2CHRM3OPRD1
SCHEMBL20530629 0.86 CHRM3 (0.45) KMT2AEPHX2MDM2CHRM3
SCHEMBL20530645 0.84 CHRM3 (0.44) KMT2AEPHX2MDM2CHRM3
SCHEMBL29639579 0.84 EPHX2 (0.41) KMT2AMEN1ATMEPHX2MDM2
SCHEMBL20530648 0.79 EPHX2 (0.40) PTGDR2KMT2AMEN1ATMEPHX2
SCHEMBL30466808 0.79 EPHX2 (0.40) PTGDR2KMT2AMEN1ATMEPHX2

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-3609905-B1 PEPTIDE MACROCYCLES AND USE THEREOF IN THE TREATMENT OF BACTERIAL INFECTIONS HOFFMANN LA ROCHE (CH) 2022-06-08 EP disclosed
US-11091514-B2 Peptide macrocycles and use thereof in the treatment of bacterial infections HOFFMANN-LA ROCHE INC. (US) 2021-08-17 US disclosed
EP-3609905-A1 PEPTIDE MACROCYCLES AND USE THEREOF IN THE TREATMENT OF BACTERIAL INFECTIONS H. Hoffnabb-La Roche Ag (CH) 2020-02-19 EP disclosed
US-20200040032-A1 PEPTIDE MACROCYCLES AND USE THEREOF IN THE TREATMENT OF BACTERIAL INFECTIONS HOFFMANN-LA ROCHE INC. (US) 2020-02-06 US disclosed
WO-2018189063-A1 PEPTIDE MACROCYCLES AND USE THEREOF IN THE TREATMENT OF BACTERIAL INFECTIONS F. HOFFMANN-LA ROCHE AG (CH) 2018-10-18 WO disclosed
EP-3388445-A1 PEPTIDE MACROCYCLES AND USE THEREOF IN THE TREATMENT OF BACTERIAL INFECTIONS F. Hoffmann-La Roche AG (CH) 2018-10-17 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-11091514-B2 Peptide macrocycles and use thereof in the treatment of bacterial infections VIP, NPY5R, CXCR3 PTGDR2 1519/4885KMT2A 4691/4885MEN1 740/4885
US-20200040032-A1 PEPTIDE MACROCYCLES AND USE THEREOF IN THE TREATMENT OF BACTERIAL INFECTIONS VIP, NPY5R, CXCR3 PTGDR2 1519/4885KMT2A 4691/4885MEN1 740/4885

“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.