SCHEMBL17732194

SCHEMBL17732194

NCCN(C(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(CCC(=O)O)C(=O)O

nearest known ligand 0.67

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ TYMS P04818 3/20 0.67
▸ KDM4E B2RXH2 1/20 0.67
▸ MEN1 O00255 1/20 0.67
▸ ALDH1A1 P00352 1/20 0.67
▸ POLB P06746 1/20 0.67
▸ GAA P10253 1/20 0.67
▸ AKR1B1 P15121 1/20 0.67
▸ HPGD P15428 1/20 0.67
▸ TSHR P16473 1/20 0.67
▸ PTGS2 P35354 1/20 0.67
▸ KMT2A Q03164 1/20 0.67
▸ HSD17B10 Q99714 1/20 0.67
▸ TDP1 Q9NUW8 1/20 0.67
▸ ADORA3 P0DMS8 1/20 0.49
▸ DHFR P00374 9/20 0.45
▸ GART P22102 2/20 0.45
▸ ATIC P31939 1/20 0.45
▸ SLC19A1 P41440 2/20 0.41
▸ NOS1 P29475 2/20 0.41

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
SCHEMBL8375155 0.91 TYMS (0.68) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL9853745 0.89 TYMS (0.71) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL440460 0.88 TYMS (0.70) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL30293737 0.88 TYMS (0.70) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL2577686 0.88 TYMS (0.70) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL6389507 0.87 TYMS (0.69) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL7758365 0.87 TYMS (0.68) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL30887631 0.87 TYMS (0.68) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL30076811 0.85 TYMS (0.65) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL8003250 0.85 TYMS (0.65) TYMSKDM4EMEN1ALDH1A1POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10876003-B2 Class of stable heptamethine cyanine fluorophores and biomedical applications thereof THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2020-12-29 — — US disclosed
US-20190225811-A1 CLASS OF STABLE HEPTAMETHINE CYANINE FLUOROPHORES AND BIOMEDICAL APPLICATIONS THEREOF THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERV (US) 2019-07-25 — — US disclosed
US-10280307-B2 Class of stable heptamethine cyanine fluorophores and biomedical applications thereof THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2019-05-07 — — US disclosed
US-20180273758-A1 NEW CLASS OF STABLE HEPTAMETHINE CYANINE FLUOROPHORES AND BIOMEDICAL APPLICATIONS THEREOF THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN (US) 2018-09-27 — — US disclosed
WO-2016072984-A1 A NEW CLASS OF STABLE HEPTAMETHINE CYANINE FLUOROPHORES AND BIOMEDICAL APPLICATIONS THEREOF THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2016-05-12 — — 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 (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-10280307-B2 Class of stable heptamethine cyanine fluorophores and biomedical applications thereof C5, CYP4F8, CYP4F3 TYMS 1368/4885KDM4E 616/4885MEN1 167/4885
US-20190225811-A1 CLASS OF STABLE HEPTAMETHINE CYANINE FLUOROPHORES AND BIOMEDICAL APPLICATIONS THEREOF C5, CYP4F8, CYP4F3 TYMS 1368/4885KDM4E 616/4885MEN1 167/4885
US-10876003-B2 Class of stable heptamethine cyanine fluorophores and biomedical applications thereof C5, CYP4F8, CYP4F3 TYMS 1368/4885KDM4E 616/4885MEN1 167/4885
US-20180273758-A1 NEW CLASS OF STABLE HEPTAMETHINE CYANINE FLUOROPHORES AND BIOMEDICAL APPLICATIONS THEREOF CYP4F8, C5, CYP4F3 TYMS 1268/4885KDM4E 825/4885MEN1 167/4885

“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.

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