SCHEMBL559949

SCHEMBL559949

O=C1C[C@H](c2ccc(Cl)cc2Oc2ccccc2)CN1

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 2/20 0.47
SLC6A4 P31645 4/20 0.44
HTR1A P08908 2/20 0.44
SLC6A2 P23975 2/20 0.44
SLC6A3 Q01959 2/20 0.44
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
HTR2C P28335 1/20 0.39
HTR2B P41595 1/20 0.39
PDE4A P27815 4/20 0.39
PDE4B Q07343 2/20 0.39
PDE4C Q08493 2/20 0.39
PDE4D Q08499 2/20 0.39
ALDH1A1 P00352 1/20 0.38
FFAR1 O14842 1/20 0.37

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
SCHEMBL559693 0.77 MTNR1A (0.50) MTNR1ASLC6A3CYP1A2CYP2C19PDE4A
SCHEMBL559874 0.77 PDE4A (0.54) CYP1A2CYP3A4CYP2C9CYP2C19PDE4A
SCHEMBL20177704 0.74 MTNR1A (0.48) MTNR1ACYP1A2CYP2C19HTR2CHTR2B
SCHEMBL560175 0.74 MTNR1A (0.48) MTNR1ASLC6A2SLC6A3CYP1A2CYP2C19
SCHEMBL559712 0.74 MTNR1A (0.48) MTNR1ACYP1A2CYP3A4CYP2C19HTR2C
SCHEMBL559629 0.74 MTNR1A (0.48) MTNR1ASLC6A2SLC6A3CYP1A2CYP2C19
SCHEMBL559927 0.73 MTNR1A (0.46) MTNR1ASLC6A3PDE4APDE4BPDE4C
SCHEMBL560228 0.73 MTNR1A (0.46) MTNR1AALDH1A1
SCHEMBL559928 0.73 MTNR1A (0.46) MTNR1ASLC6A3PDE4APDE4BPDE4C
SCHEMBL3551313 0.73 MTNR1A (0.67) MTNR1ACYP1A2CYP3A4CYP2C9PDE4A

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 MTNR1A 394/4885SLC6A4 647/4885HTR1A 481/4885
US-20120035139-A9 GAMMA-AMINO-BUTYRIC ACID DERIVATIVES AS GABAB RECEPTOR LIGANDS GABRB2, GABRB1, GABRB3 MTNR1A 394/4885SLC6A4 647/4885HTR1A 481/4885

“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.