SCHEMBL3330977

SCHEMBL3330977

Nc1nc2ncc(CN(C=O)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1

nearest known ligand 0.68

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NOS1 P29475 10/20 0.50
DHFR P00374 3/20 0.45
TYMS P04818 2/20 0.45
ATIC P31939 1/20 0.45
AKR1B1 P15121 2/20 0.45
KDM4E B2RXH2 1/20 0.45
MEN1 O00255 1/20 0.45
ALDH1A1 P00352 1/20 0.45
POLB P06746 1/20 0.45
GAA P10253 1/20 0.45
HPGD P15428 1/20 0.45
TSHR P16473 1/20 0.45
PTGS2 P35354 1/20 0.45
KMT2A Q03164 1/20 0.45
HSD17B10 Q99714 1/20 0.45
TDP1 Q9NUW8 1/20 0.45
ADORA3 P0DMS8 1/20 0.39

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
SCHEMBL16116814 0.92 NOS1 (0.47) NOS1DHFRTYMSATICAKR1B1
SCHEMBL17324339 0.86 NOS1 (0.53) NOS1DHFRTYMSAKR1B1KDM4E
SCHEMBL9315958 0.85 NOS1 (0.52) NOS1DHFRTYMSAKR1B1KDM4E
SCHEMBL5006245 0.85 NOS1 (0.52) NOS1DHFRTYMSATICAKR1B1
SCHEMBL30097253 0.85 NOS1 (0.52) NOS1DHFRTYMSATICAKR1B1
SCHEMBL13662277 0.84 NOS1 (0.50) NOS1DHFRTYMSATICAKR1B1
SCHEMBL23057582 0.83 TYMS (0.70) DHFRTYMSATICAKR1B1KDM4E
SCHEMBL1547431 0.83 TYMS (0.70) DHFRTYMSATICAKR1B1KDM4E
SCHEMBL29563972 0.83 TYMS (0.70) DHFRTYMSATICAKR1B1KDM4E
SCHEMBL4607260 0.82 DHFR (0.51) DHFRTYMSATICKDM4EMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11566047-B2 Peptide or pharmaceutically acceptable salt thereof, or prodrug thereof TOKYO UNIVERSITY OF PHARMACY & LIFE SCIENCES (JP) 2023-01-31 US disclosed
US-20190177370-A1 PEPTIDE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, OR PRODRUG THEREOF TOKYO UNIVERSITY OF PHARMACY & LIFE SCIENCES (JP) 2019-06-13 US disclosed
US-20170128599-A1 FOLATE-CONJUGATES AND CORRESPONDING METAL-CHELATE COMPLEXES FOR USE IN DIAGNOSTIC IMAGING AND RADIOTHERAPY Merck & Cie (CH) 2017-05-11 US disclosed
WO-2014149073-A1 METHODS OF MANUFACTURE AND SYNTHESIS OF AMINO ACID LINKING GROUPS CONJUGATED TO COMPOUNDS USED FOR TARGETED IMAGING OF TUMORS ON TARGET LABORATORIES LLC (US) 2014-09-25 WO disclosed
US-20100143249-A1 FOLATE-CONJUGATES AND CORRESPONDING METAL-CHELATE COMPLEXES FOR USE IN DIAGNOSTIC IMAGING AND RADIOTHERAPY MERCK EPROVA AG (CH) 2010-06-10 US disclosed
EP-2146995-A1 FOLATE-CONJUGATES AND CORRESPONDING METAL-CHELATE COMPLEXES FOR USE IN DIAGNOSTIC IMAGING AND RADIOTHERAPY Merck Eprova AG (CH) 2010-01-27 EP disclosed
WO-2008125618-A1 FOLATE-CONJUGATES AND CORRESPONDING METAL-CHELATE COMPLEXES FOR USE IN DIAGNOSTIC IMAGING AND RADIOTHERAPY MERCK EPROVA AG (CH) 2008-10-23 WO disclosed
US-5498601-A RGD SEQUENCE NIPPON STEEL CORPORATION (JP) 1996-03-12 US disclosed
EP-0628571-A1 NOVEL PEPTIDE, AND ANTITHROMBOTIC AGENT, ANTICOAGULANT FOR EXTRACORPOREAL CIRCULATION, CELL FUSION INHIBITOR, CANCER METASTASIS INHIBITOR, PROTECTIVE FOR PLATELET PREPARATION FOR TRANSFUSION AND PACK OF PLATELET PREPARATION FOR TRANSFUSION NIPPON STEEL CORPORATION (JP) 1994-12-14 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 (4 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-20190177370-A1 PEPTIDE OR PHARMACEUTICALLY ACCEPTABLE SALT THEREOF, OR PRODRUG THEREOF MYOF, MSTN, VIP NOS1 895/4885DHFR 1765/4885TYMS 1929/4885
US-20100143249-A1 FOLATE-CONJUGATES AND CORRESPONDING METAL-CHELATE COMPLEXES FOR USE IN DIAGNOSTIC IMAGING AND RADIOTHERAPY FOLR1, FOLR2, SLC19A1 NOS1 2682/4885DHFR 4/4885TYMS 34/4885
US-11566047-B2 Peptide or pharmaceutically acceptable salt thereof, or prodrug thereof MYOF, MSTN, VIP NOS1 895/4885DHFR 1765/4885TYMS 1929/4885
US-20170128599-A1 FOLATE-CONJUGATES AND CORRESPONDING METAL-CHELATE COMPLEXES FOR USE IN DIAGNOSTIC IMAGING AND RADIOTHERAPY FOLR1, FOLR2, SLC19A1 NOS1 2682/4885DHFR 4/4885TYMS 34/4885

“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.