SCHEMBL3579531

SCHEMBL3579531

CC(C)(C)OC(=O)CC[C@@H](NNC(=O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-])C(=O)OC(C)(C)C

nearest known ligand 0.43

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 1/20 0.43
MDM2 Q00987 1/20 0.39
ALDH1A1 P00352 1/20 0.34
KMT2A Q03164 1/20 0.34
PTPN1 P18031 3/20 0.33
TNF P01375 1/20 0.33
MDM4 O15151 1/20 0.33
TP53 P04637 1/20 0.33
TLR2 O60603 2/20 0.33
P2RY12 Q9H244 1/20 0.32

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
SCHEMBL3579026 1.00 EPHX2 (0.43) EPHX2MDM2ALDH1A1KMT2APTPN1
SCHEMBL27791396 0.87 ALDH1A1 (0.39) ALDH1A1
SCHEMBL3577196 0.87 ALDH1A1 (0.39) ALDH1A1
SCHEMBL3569098 0.87 ALDH1A1 (0.39) ALDH1A1
SCHEMBL3633589 0.83 ITGA4 (0.30)
SCHEMBL3571474 0.81 EPHX2 (0.42) EPHX2MDM2ALDH1A1KMT2A
SCHEMBL3571470 0.81 EPHX2 (0.42) EPHX2MDM2ALDH1A1KMT2A
SCHEMBL3574028 0.79 ALDH1A1 (0.40) ALDH1A1KMT2A
SCHEMBL3632510 0.78 TYMS (0.32) MDM2TNFTLR2
SCHEMBL3574966 0.77 ITGA4 (0.35) ALDH1A1KMT2A

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 EPHX2 2090/4885MDM2 3194/4885ALDH1A1 1012/4885
US-20160159802-A1 18F-LABELLED FOLATES FOLR1, FOLR2, SLC19A1 EPHX2 2012/4885MDM2 3456/4885ALDH1A1 942/4885

“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.