SCHEMBL20530650

SCHEMBL20530650

O=C(NCc1cccc(C(F)(F)F)c1Br)OCC1c2ccccc2-c2ccccc21

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.47
P2RX7 Q99572 3/20 0.45
EPHX2 P34913 1/20 0.45
ATM Q13315 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
OPRD1 P41143 1/20 0.37
KDM4E B2RXH2 1/20 0.37
LMNA P02545 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
PPIA P62937 1/20 0.37
CASP3 P42574 1/20 0.37
FABP7 O15540 1/20 0.37
FABP5 Q01469 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
SCHEMBL2744610 0.81 KMT2A (0.54) KMT2AEPHX2LMNACASP3FABP7
SCHEMBL29639579 0.80 EPHX2 (0.41) KMT2AP2RX7EPHX2ATMOPRD1
SCHEMBL20530632 0.79 EPHX2 (0.40) KMT2AP2RX7EPHX2KDM4ELMNA
SCHEMBL30466820 0.79 EPHX2 (0.40) KMT2AP2RX7EPHX2KDM4ELMNA
SCHEMBL20530666 0.78 RBP4 (0.41) KMT2AP2RX7EPHX2KDM4ELMNA
SCHEMBL18795843 0.78 KMT2A (0.39) KMT2AP2RX7EPHX2ATMOPRD1
SCHEMBL18687752 0.78 KMT2A (0.55) KMT2AEPHX2PPIACASP3FABP7
SCHEMBL29097418 0.77 KMT2A (0.59) KMT2AEPHX2OPRD1PPIACASP3
SCHEMBL20530633 0.76 KMT2A (0.48) KMT2AEPHX2PPIACASP3FABP7
SCHEMBL119384 0.76 KMT2A (0.56) KMT2AEPHX2OPRD1CASP3FABP7

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 KMT2A 4691/4885P2RX7 330/4885EPHX2 3891/4885
US-20200040032-A1 PEPTIDE MACROCYCLES AND USE THEREOF IN THE TREATMENT OF BACTERIAL INFECTIONS VIP, NPY5R, CXCR3 KMT2A 4691/4885P2RX7 330/4885EPHX2 3891/4885

“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.