SCHEMBL3577874

SCHEMBL3577874

COC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OC

nearest known ligand 0.74

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TYMS P04818 3/20 0.74
KDM4E B2RXH2 1/20 0.74
MEN1 O00255 1/20 0.74
ALDH1A1 P00352 1/20 0.74
POLB P06746 1/20 0.74
GAA P10253 1/20 0.74
AKR1B1 P15121 1/20 0.74
HPGD P15428 1/20 0.74
TSHR P16473 1/20 0.74
PTGS2 P35354 1/20 0.74
KMT2A Q03164 1/20 0.74
HSD17B10 Q99714 1/20 0.74
TDP1 Q9NUW8 1/20 0.74
ADORA3 P0DMS8 1/20 0.54
DHFR P00374 6/20 0.49
GART P22102 1/20 0.49
ATIC P31939 1/20 0.49
NOS1 P29475 2/20 0.46

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
SCHEMBL3798975 0.94 TYMS (0.85) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL13659931 0.94 TYMS (0.74) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL29385035 0.94 TYMS (0.85) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL1230170 0.94 TYMS (0.85) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL30812371 0.93 TYMS (0.83) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL28961172 0.93 TYMS (0.83) TYMSKDM4EMEN1ALDH1A1POLB
Calcium SCHEMBL29393226 0.93 TYMS (0.83) TYMSKDM4EMEN1ALDH1A1POLB
Magnesium SCHEMBL30812372 0.93 TYMS (0.83) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL7604785 0.92 TYMS (0.66) TYMSKDM4EMEN1ALDH1A1POLB
SCHEMBL2274610 0.92 TYMS (0.72) 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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2150514-B1 18F-LABELLED FOLATES Merck & Cie (CH) 2018-10-24 EP disclosed
US-9771368-B2 18F-labelled folates Merck & Cie (CH) 2017-09-26 US disclosed
US-20160159802-A1 18F-LABELLED FOLATES Merck & Cie (CH) 2016-06-09 US disclosed
US-9315506-B2 18F-labelled folates Merck & Cie (CH) 2016-04-19 US disclosed
US-20100056533-A1 18F-LABELLED FOLATES MERCK EPROVA AG (CH) 2010-03-04 US disclosed
EP-2150514-A2 18F-LABELLED FOLATES Merck Eprova AG (CH) 2010-02-10 EP disclosed
WO-2008125617-A2 18F-LABELLED FOLATES MERCK EPROVA AG (CH) 2008-10-23 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 (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-20100056533-A1 18F-LABELLED FOLATES FOLR1, FOLR2, SLC19A1 TYMS 12/4885KDM4E 2138/4885MEN1 1078/4885
US-20160159802-A1 18F-LABELLED FOLATES FOLR1, FOLR2, SLC19A1 TYMS 14/4885KDM4E 2434/4885MEN1 992/4885

“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.