SCHEMBL4209781

SCHEMBL4209781

CC(NCC(O)COc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 2/20 0.51
CYP2D6 P10635 3/20 0.50
CYP3A4 P08684 3/20 0.50
SLC6A2 P23975 2/20 0.50
SLC6A4 P31645 2/20 0.50
SLC6A3 Q01959 2/20 0.50
KCNH2 Q12809 1/20 0.50
KMT2A Q03164 4/20 0.49
MEN1 O00255 2/20 0.49
CYP2C9 P11712 1/20 0.49
CYP2C19 P33261 1/20 0.49
ALDH1A1 P00352 1/20 0.44
MAPT P10636 1/20 0.43
NPY1R P25929 1/20 0.43
HTT P42858 1/20 0.43
NPY2R P49146 1/20 0.43
CYP1A2 P05177 1/20 0.43
RAB9A P51151 2/20 0.42
ADRB2 P07550 1/20 0.42
ADRB1 P08588 1/20 0.42

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
SCHEMBL7690294 0.86 L3MBTL1 (0.58) L3MBTL1KMT2AMEN1ALDH1A1MAPT
SCHEMBL4196759 0.81 KMT2A (0.53) CYP2D6CYP3A4SLC6A2SLC6A4SLC6A3
SCHEMBL11719183 0.81 ADRB2 (0.63) L3MBTL1CYP2D6SLC6A2SLC6A4KCNH2
SCHEMBL13948488 0.78 MEN1 (0.54) SLC6A2SLC6A3KCNH2KMT2AMEN1
SCHEMBL4209776 0.78 MEN1 (0.54) SLC6A2SLC6A3KCNH2KMT2AMEN1
SCHEMBL5003316 0.77 KMT2A (0.48) CYP2D6CYP3A4KMT2AMEN1CYP2C9
SCHEMBL20553006 0.74 ADRB2 (0.59) CYP2D6SLC6A2SLC6A4KCNH2CYP2C9
SCHEMBL4209774 0.73 L3MBTL1 (0.48) L3MBTL1CYP2D6CYP3A4SLC6A2SLC6A4
Hydrochloric Acid SCHEMBL29397995 0.73 ADRB2 (0.57) CYP2D6SLC6A2SLC6A4KCNH2KMT2A
SCHEMBL5022877 0.72 KCNH2 (0.52) CYP2D6CYP3A4SLC6A2SLC6A3KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090023791-A1 PH-dependent NMDA receptor antagonists EMORY UNIVERSITY (US) 2009-01-22 US disclosed
US-7375136-B2 pH-dependent NMDA receptor antagonists EMORY UNIVERSITY (US) 2008-05-20 US disclosed
US-20040138502-A1 Ph-dependent nmda receptor antagonists EMORY UNIVERSITY 2004-07-15 US 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-20090023791-A1 PH-dependent NMDA receptor antagonists GRIN1, GRIA4, GRIA1 L3MBTL1 955/4885CYP2D6 2288/4885CYP3A4 1940/4885
US-20040138502-A1 Ph-dependent nmda receptor antagonists GRIN1, GRIN2B, GRIN3A L3MBTL1 527/4885CYP2D6 3586/4885CYP3A4 3011/4885

“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.