SCHEMBL3537545

SCHEMBL3537545

N=C(N)Nc1nc2c(s1)CC(C(=O)O)CC2

nearest known ligand 0.56

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.56
RAB9A P51151 7/20 0.52
NPC1 O15118 6/20 0.52
SMN1; SMN2 Q16637 6/20 0.52
GCK P35557 1/20 0.48
ALDH1A1 P00352 7/20 0.43
MAPT P10636 5/20 0.43
TP53 P04637 4/20 0.43
HSD17B10 Q99714 1/20 0.43
NPSR1 Q6W5P4 1/20 0.40
LMNA P02545 3/20 0.40
THRB P10828 1/20 0.40
GSK3B P49841 1/20 0.40
CSNK2A1 P68400 1/20 0.40
KDM4E B2RXH2 1/20 0.39
HTT P42858 1/20 0.39

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
SCHEMBL1028052 0.84 PDK1 (0.58) PDK1RAB9ANPC1SMN1; SMN2GCK
SCHEMBL1028051 0.84 PDK1 (0.58) PDK1RAB9ANPC1SMN1; SMN2GCK
SCHEMBL1506579 0.84 PDK1 (0.58) PDK1RAB9ANPC1SMN1; SMN2GCK
SCHEMBL3535106 0.84 RAB9A (0.53) RAB9ANPC1SMN1; SMN2ALDH1A1MAPT
SCHEMBL13314817 0.84 RAB9A (0.53) RAB9ANPC1SMN1; SMN2ALDH1A1MAPT
SCHEMBL13314905 0.83 RAB9A (0.52) PDK1RAB9ANPC1SMN1; SMN2GCK
SCHEMBL13314888 0.82 RAB9A (0.48) PDK1RAB9ANPC1SMN1; SMN2ALDH1A1
SCHEMBL13314813 0.82 PDK1 (0.61) PDK1RAB9ANPC1SMN1; SMN2ALDH1A1
SCHEMBL3537070 0.82 PDK1 (0.61) PDK1RAB9ANPC1SMN1; SMN2ALDH1A1
SCHEMBL13314816 0.81 RAB9A (0.50) PDK1RAB9ANPC1SMN1; SMN2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7727979-B2 Guanidine derivatives and their use as neuropeptide FF receptor antagonists ACTELION PHARMACEUTICALS LTD. (CH) 2010-06-01 US disclosed
US-20060194788-A1 Guanidine derivatives and their use as neuropeptide ff receptor antagonists ACTELION PHARMACEUTICALS LTD. (CH) 2006-08-31 US disclosed
EP-1608662-A1 GUANIDINE DERIVATIVES AND USE THEREOF AS NEUROPEPTIDE FF RECEPTOR ANTAGONISTS Actelion Pharmaceuticals Ltd. (CH) 2005-12-28 EP disclosed
WO-2004083218-A1 GUANIDINE DERIVATIVES AND USE THEREOF AS NEUROPEPTIDE FF RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2004-09-30 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 (1 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-20060194788-A1 Guanidine derivatives and their use as neuropeptide ff receptor antagonists NPFFR1, OGFR, NPFFR2 PDK1 1562/4885RAB9A 4051/4885NPC1 3023/4885

“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.