SCHEMBL3569098

SCHEMBL3569098

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

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.39
NPC1 O15118 1/20 0.35
LMNA P02545 1/20 0.35
MAPT P10636 1/20 0.35
MAPK1 P28482 1/20 0.35
RAB9A P51151 1/20 0.35
ATM Q13315 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
HTT P42858 1/20 0.34
GAA P10253 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
PRMT5 O14744 1/20 0.34
WDR77 Q9BQA1 1/20 0.34
GSTP1 P09211 1/20 0.33
GSTM2 P28161 1/20 0.33
MMP1 P03956 1/20 0.33
MMP2 P08253 1/20 0.33
MMP9 P14780 1/20 0.33
MMP8 P22894 1/20 0.33
MMP13 P45452 1/20 0.33

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
SCHEMBL3577196 1.00 ALDH1A1 (0.39) ALDH1A1NPC1LMNAMAPTMAPK1
SCHEMBL27791396 1.00 ALDH1A1 (0.39) ALDH1A1NPC1LMNAMAPTMAPK1
SCHEMBL3574028 0.92 ALDH1A1 (0.40) ALDH1A1NPC1LMNAMAPTMAPK1
SCHEMBL3579531 0.87 EPHX2 (0.43) ALDH1A1
SCHEMBL3579026 0.87 EPHX2 (0.43) ALDH1A1
SCHEMBL3574966 0.86 ITGA4 (0.35) ALDH1A1NPC1LMNAMAPTMAPK1
SCHEMBL3632210 0.86 ALDH1A1 (0.40) ALDH1A1NPC1LMNAMAPTMAPK1
SCHEMBL3576370 0.74 ALDH1A1 (0.46) ALDH1A1NPC1LMNAMAPTMAPK1
SCHEMBL29633573 0.74 MAPT (0.45) ALDH1A1NPC1LMNAMAPTMAPK1
SCHEMBL3633589 0.74 ITGA4 (0.30) ITGA4ITGB7

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 ALDH1A1 1012/4885NPC1 3219/4885LMNA 4538/4885
US-20160159802-A1 18F-LABELLED FOLATES FOLR1, FOLR2, SLC19A1 ALDH1A1 942/4885NPC1 3101/4885LMNA 4435/4885

“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.