SCHEMBL560648

SCHEMBL560648

O=C1C[C@H](c2ccc(Cl)cc2[N+](=O)[O-])CN1

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 4/20 0.43
ALDH1A1 P00352 4/20 0.43
L3MBTL1 Q9Y468 4/20 0.43
MTNR1A P48039 2/20 0.43
TSHR P16473 1/20 0.41
PDE7A Q13946 3/20 0.41
PDE7B Q9NP56 2/20 0.41
PDE4B Q07343 1/20 0.41
PDE4D Q08499 1/20 0.41
LMNA P02545 4/20 0.40
POLB P06746 2/20 0.40
VCAM1 P19320 1/20 0.40
MAPT P10636 3/20 0.38
MEN1 O00255 1/20 0.38
GAA P10253 1/20 0.38
KMT2A Q03164 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.37
HTT P42858 1/20 0.36

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
SCHEMBL16971144 0.89 MAPK1 (0.45) MAPK1ALDH1A1L3MBTL1MTNR1ATSHR
SCHEMBL20856579 0.79 MAPK1 (0.56) MAPK1ALDH1A1L3MBTL1TSHRPDE7A
SCHEMBL559960 0.78 ALDH1A1 (0.45) ALDH1A1MTNR1ATSHRPDE7APDE4B
SCHEMBL560175 0.77 MTNR1A (0.48) ALDH1A1MTNR1ATSHRPDE4BPDE4D
SCHEMBL20177704 0.77 MTNR1A (0.48) ALDH1A1MTNR1ATSHRPDE4BPDE4D
SCHEMBL559629 0.77 MTNR1A (0.48) ALDH1A1MTNR1ATSHRPDE4BPDE4D
SCHEMBL559712 0.77 MTNR1A (0.48) ALDH1A1MTNR1ATSHRPDE4BPDE4D
Hydrochloric Acid SCHEMBL560453 0.75 MTNR1A (0.47) ALDH1A1MTNR1ATSHRPDE4BPDE4D
SCHEMBL560675 0.75 ALDH1A1 (0.48) MAPK1ALDH1A1L3MBTL1TSHRPDE4B
SCHEMBL8786327 0.75 MAPK1 (0.51) MAPK1ALDH1A1L3MBTL1TSHRLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8344028-B2 Gamma-amino-butyric acid derivatives as GABAB receptor ligands XENOPORT, INC. (US) 2013-01-01 US disclosed
EP-2419401-A2 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAb RECEPTOR LIGANDS XenoPort, Inc. (US) 2012-02-22 EP disclosed
US-20120035139-A9 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS XENOPORT, INC. 2012-02-09 US disclosed
US-20100267676-A1 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS XENOPORT, INC. 2010-10-21 US disclosed
WO-2010120370-A2 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS XENOPORT, INC. (US) 2010-10-21 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-20100267676-A1 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS GABRB2, GABRB1, GABRB3 MAPK1 4669/4885ALDH1A1 1314/4885L3MBTL1 3363/4885
US-20120035139-A9 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS GABRB2, GABRB1, GABRB3 MAPK1 4669/4885ALDH1A1 1314/4885L3MBTL1 3363/4885

“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.