SCHEMBL461014

SCHEMBL461014

C[C@H](Nc1c[nH]c2cc(Br)ccc12)C(=O)O

nearest known ligand 0.53

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 1/20 0.43
NR4A2 P43354 1/20 0.42
CHRNB2 P17787 1/20 0.42
CHRNA7 P36544 1/20 0.42
CHRNA4 P43681 1/20 0.42
STING1 Q86WV6 2/20 0.40
CDK2 P24941 1/20 0.39
DYRK1A Q13627 1/20 0.38
GUSB P08236 1/20 0.38

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
SCHEMBL4285209 0.80 MAPT (0.52) NR4A2STING1
SCHEMBL1716641 0.80 MAPT (0.52) NR4A2STING1
SCHEMBL20568974 0.78 STING1 (0.50) CYP2A6NR4A2CHRNB2CHRNA7CHRNA4
SCHEMBL7539607 0.77 DYRK1A (0.55) CYP2A6NR4A2CHRNB2CHRNA7CHRNA4
SCHEMBL18642525 0.72 HTR6 (0.39)
SCHEMBL25742136 0.72 NR4A2 (0.48) CYP2A6NR4A2CHRNB2CHRNA7CHRNA4
SCHEMBL31211855 0.72 MAPK1 (0.47)
SCHEMBL29922306 0.72 ACLY (0.48)
SCHEMBL3174938 0.71 NR4A2 (0.49) CYP2A6NR4A2CHRNB2CHRNA7CHRNA4
SCHEMBL497998 0.71 CYP2A6 (0.54) CYP2A6NR4A2CDK2

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 37 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11130818-B2 Transglutamine tag for efficient site-specific bioconjugation MERCK PATENT GMBH (DE) 2021-09-28 US disclosed
EP-3331904-B1 A TRANSGLUTAMINE TAG FOR EFFICIENT SITE-SPECIFIC BIOCONJUGATION MERCK PATENT GMBH (DE) 2020-12-23 EP disclosed
US-10407482-B2 Amino acid substituted molecules ALLOZYNE, INC. (US) 2019-09-10 US disclosed
US-20190194344-A1 A TRANSGLUTAMINE TAG FOR EFFICIENT SITE-SPECIFIC BIOCONJUGATION MERCK PATENT GMBH (DE) 2019-06-27 US disclosed
US-10202447-B2 Antibody derivatives MEDIMMUNE LIMITED (GB) 2019-02-12 US disclosed
EP-2640745-B1 BIVALENT AND BISPECIFIC ANTI-IL6/ANTI-IL23 ANTIBODIES MEDIMMUNE LTD (GB) 2018-11-07 EP disclosed
EP-3331904-A1 A TRANSGLUTAMINE TAG FOR EFFICIENT SITE-SPECIFIC BIOCONJUGATION Merck Patent GmbH (DE) 2018-06-13 EP disclosed
EP-2430164-B1 PRODUCTION OF RECOMBINANT PROTEINS UTILIZING NON-ANTIBIOTIC SELECTION METHODS AND THE INCORPORATION OF NON-NATURAL AMINO ACIDS THEREIN PFENEX INC (US) 2017-07-19 EP disclosed
US-9708616-B2 Production of recombinant proteins utilizing non-antibiotic selection methods and the incorporation of non-natural amino acids therein PFENEX, INC. (US) 2017-07-18 US disclosed
WO-2017025179-A1 A TRANSGLUTAMINE TAG FOR EFFICIENT SITE-SPECIFIC BIOCONJUGATION MERCK PATENT GMBH (DE) 2017-02-16 WO disclosed
US-20100254943-A1 AMINO ACID SUBSTITUTED MOLECULES ALLOZYNE, INC. (US) 2010-10-07 US disclosed
EP-2190856-A2 POLYPEPTIDES WITH MODIFIED AMINO ACIDS Allozyne, Inc. (US) 2010-06-02 EP disclosed
US-7632492-B2 Use of host cells in forming modified target molecules, including therapeutic molecules having non-natural amino acids in their sequence; biosynthesis; drug conjugates ALLOZYNE, INC. (US) 2009-12-15 US disclosed
WO-2009026393-A2 AMINO ACID SUBSTITUTED MOLECULES ALLOZYNE, INC. (US) 2009-02-26 WO disclosed
EP-2018437-A2 NON-NATURAL AMINO ACID SUBSTITUTED POLYPEPTIDES Allozyne, Inc. (US) 2009-01-28 EP disclosed
US-20080214439-A1 AMINO ACID SUBSTITUTED MOLECULES ALLOZYNE, INC. (US) 2008-09-04 US disclosed
US-20080200641-A1 AMINO ACID SUBSTITUTED MOLECULES ALLOZYNE, INC. (US) 2008-08-21 US disclosed
US-20080125347-A1 AMINO ACID SUBSTITUTED MOLECULES ALLOZYNE, INC. (US) 2008-05-29 US disclosed
US-20080096819-A1 Amino acid substituted molecules ALLOZYNE, INC. (US) 2008-04-24 US disclosed
WO-2007130453-A2 NON-NATURAL AMINO ACID SUBSTITUTED POLYPEPTIDES ALLOZYNE, INC. (US) 2007-11-15 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 (9 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-11130818-B2 Transglutamine tag for efficient site-specific bioconjugation TGM2, FOLH1, BPGM CYP2A6 2040/4885NR4A2 4007/4885CHRNB2 3521/4885
US-10407482-B2 Amino acid substituted molecules BCAT2, DNPEP, PTMS CYP2A6 1758/4885NR4A2 4336/4885CHRNB2 4710/4885
US-20080096819-A1 Amino acid substituted molecules BCAT2, DNPEP, PTMS CYP2A6 1758/4885NR4A2 4336/4885CHRNB2 4710/4885
US-20080214439-A1 AMINO ACID SUBSTITUTED MOLECULES BCAT2, DNPEP, PTMS CYP2A6 1758/4885NR4A2 4336/4885CHRNB2 4710/4885
US-20100254943-A1 AMINO ACID SUBSTITUTED MOLECULES BCAT2, DNPEP, PTMS CYP2A6 1758/4885NR4A2 4336/4885CHRNB2 4710/4885
US-10202447-B2 Antibody derivatives IL23R, IL6, IL2 CYP2A6 115/4885NR4A2 4725/4885CHRNB2 4771/4885
US-20080200641-A1 AMINO ACID SUBSTITUTED MOLECULES BCAT2, DNPEP, PTMS CYP2A6 1758/4885NR4A2 4336/4885CHRNB2 4710/4885
US-20190194344-A1 A TRANSGLUTAMINE TAG FOR EFFICIENT SITE-SPECIFIC BIOCONJUGATION TGM2, BPGM, FOLH1 CYP2A6 2100/4885NR4A2 4016/4885CHRNB2 3745/4885
US-20080125347-A1 AMINO ACID SUBSTITUTED MOLECULES BCAT2, DNPEP, PTMS CYP2A6 1758/4885NR4A2 4336/4885CHRNB2 4710/4885

“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.