SCHEMBL3574028

SCHEMBL3574028

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

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.40
CA12 O43570 2/20 0.38
CA1 P00915 2/20 0.38
CA9 Q16790 2/20 0.38
CA2 P00918 1/20 0.38
GSTP1 P09211 1/20 0.38
GSTM2 P28161 1/20 0.38
MEN1 O00255 2/20 0.37
KMT2A Q03164 2/20 0.37
HTT P42858 1/20 0.36
ABCB1 P08183 1/20 0.35
GNRHR P30968 1/20 0.34
MAPT P10636 3/20 0.34
NPC1 O15118 1/20 0.34
LMNA P02545 1/20 0.34
MAPK1 P28482 1/20 0.34
RAB9A P51151 1/20 0.34
ATM Q13315 1/20 0.34
TDP1 Q9NUW8 1/20 0.34

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 0.92 ALDH1A1 (0.39) ALDH1A1GSTP1GSTM2HTTABCB1
SCHEMBL27791396 0.92 ALDH1A1 (0.39) ALDH1A1GSTP1GSTM2HTTABCB1
SCHEMBL3569098 0.92 ALDH1A1 (0.39) ALDH1A1GSTP1GSTM2HTTABCB1
SCHEMBL3632210 0.85 ALDH1A1 (0.40) ALDH1A1MEN1KMT2AMAPTNPC1
SCHEMBL3634693 0.81 MAPT (0.40) ALDH1A1CA12CA1CA9CA2
SCHEMBL3579531 0.79 EPHX2 (0.43) ALDH1A1KMT2A
SCHEMBL3579026 0.79 EPHX2 (0.43) ALDH1A1KMT2A
SCHEMBL3574966 0.78 ITGA4 (0.35) ALDH1A1MEN1KMT2AMAPTNPC1
Trifluoroacetic Acid SCHEMBL3585015 0.78 MAPT (0.36) ALDH1A1CA12CA1CA9CA2
SCHEMBL4415459 0.75 ALDH1A1 (0.48) ALDH1A1CA12CA1CA9MEN1

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 1012/4885CA12 1260/4885CA1 1904/4885
US-20160159802-A1 18F-LABELLED FOLATES FOLR1, FOLR2, SLC19A1 ALDH1A1 942/4885CA12 1057/4885CA1 1735/4885

“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.