SCHEMBL3334096

SCHEMBL3334096

CCCCOc1ccc(CC#N)nc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.43
ALDH1A1 P00352 3/20 0.43
HPGD P15428 2/20 0.43
HTT P42858 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
CYP2D6 P10635 6/20 0.41
CYP3A4 P08684 5/20 0.41
NPC1 O15118 3/20 0.41
RAB9A P51151 3/20 0.41
HSD17B10 Q99714 2/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
CYP2C9 P11712 4/20 0.40
CYP19A1 P11511 3/20 0.40
CYP2C19 P33261 3/20 0.40
LTA4H P09960 2/20 0.40
HRH3 Q9Y5N1 1/20 0.39
CYP1A2 P05177 1/20 0.39
NR5A1 Q13285 1/20 0.39
MAPT P10636 2/20 0.38
KMT2A Q03164 1/20 0.38

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
SCHEMBL6180833 0.81 MEN1 (0.40) ALDH1A1HPGDL3MBTL1NPC1RAB9A
SCHEMBL3334122 0.77 LTA4H (0.46) KDM4ECYP2D6CYP3A4NPC1RAB9A
SCHEMBL3335759 0.77 NPC1 (0.47) KDM4ECYP2D6CYP3A4NPC1RAB9A
SCHEMBL15149654 0.77 KDM4E (0.50) KDM4EALDH1A1HPGDHTTL3MBTL1
SCHEMBL16854785 0.76 NR5A1 (0.53) KDM4EALDH1A1HPGDHTTL3MBTL1
SCHEMBL1823685 0.75 LTA4H (0.48) KDM4ECYP2D6CYP3A4SMN1; SMN2LTA4H
SCHEMBL7262988 0.75 GPR119 (0.38) KDM4EALDH1A1L3MBTL1MAPT
SCHEMBL28879067 0.75 NR5A1 (0.51) KDM4EALDH1A1HPGDHTTL3MBTL1
SCHEMBL510486 0.74 MAOB (0.54) L3MBTL1RAB9ASMN1; SMN2CYP2C19CYP1A2
SCHEMBL9334195 0.73 NR5A1 (0.54) NPC1RAB9AHSD17B10SMN1; SMN2LTA4H

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100144710-A1 Piperazine and Piperidine MGLUR5 Potentiators ASTRAZENECA AB (SE) 2010-06-10 US disclosed
US-20100144710-A1 Piperazine and Piperidine MGLUR5 Potentiators ASTRAZENECA AB (SE) 2010-06-10 US disclosed
CN-101679261-A Piperazine and piperidine mglur5 potentiators ASTRAZENECA AB 2010-03-24 CN disclosed
EP-2134687-A1 PIPERAZINE AND PIPERIDINE MGLUR5 POTENTIATORS AstraZeneca AB (SE) 2009-12-23 EP disclosed
WO-2008112440-A1 PIPERAZINE AND PIPERIDINE MGLUR5 POTENTIATORS ASTRAZENECA AB (SE) 2008-09-18 WO disclosed
WO-2008112440-A1 PIPERAZINE AND PIPERIDINE MGLUR5 POTENTIATORS ASTRAZENECA AB (SE) 2008-09-18 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-20100144710-A1 Piperazine and Piperidine MGLUR5 Potentiators GRM5, GRM1, GRM2 KDM4E 3322/4885ALDH1A1 1506/4885HPGD 2221/4885

“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.