SCHEMBL3325974

SCHEMBL3325974

CC(C)N1CCN(C(=O)[C@H]2CC[C@H](Nc3ccc(S(C)(=O)=O)cn3)CC2)CC1

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
F13A1 P00488 1/20 0.48
TGM2 P21980 1/20 0.48
TGM1 P22735 1/20 0.48
MMP2 P08253 1/20 0.46
MMP13 P45452 1/20 0.46
HRH3 Q9Y5N1 4/20 0.46
GSK3B P49841 2/20 0.42
DYRK1A Q13627 2/20 0.42
RORC P51449 1/20 0.41
PKM P14618 1/20 0.41
CNR1 P21554 1/20 0.40
CCR6 P51684 2/20 0.40
ALDH1A1 P00352 2/20 0.40
HCAR3 P49019 1/20 0.40
JAK3 P52333 1/20 0.39
BDKRB1 P46663 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
SCHEMBL3324517 1.00 F13A1 (0.48) F13A1TGM2TGM1MMP2MMP13
SCHEMBL2400299 0.82 MEN1 (0.50) MMP2MMP13HRH3PKMCNR1
SCHEMBL2400297 0.82 MEN1 (0.50) MMP2MMP13HRH3PKMCNR1
SCHEMBL2927109 0.82 GPR119 (0.57) MMP2MMP13HRH3PKM
SCHEMBL2927105 0.82 GPR119 (0.57) MMP2MMP13HRH3PKM
SCHEMBL12420220 0.81 HCAR3 (0.53) CCR6HCAR3
SCHEMBL3326230 0.80 DPP4 (0.52) CCR6
SCHEMBL3325879 0.80 DPP4 (0.52) CCR6
SCHEMBL2401347 0.78 ALDH1A1 (0.55) F13A1TGM2TGM1MMP2MMP13
SCHEMBL13168096 0.76 HCAR3 (0.55) CCR6ALDH1A1HCAR3

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-20100120769-A1 CYCLOHEXYL PIPERAZINYL METHANONE DERIVATIVES NETTEKOVEN MATTHIAS 2010-05-13 US claimed
US-20070167436-A1 Cyclohexyl piperazinyl methanone derivatives HOFFMANN-LA ROCHE INC. 2007-07-19 US claimed
US-20100120769-A1 CYCLOHEXYL PIPERAZINYL METHANONE DERIVATIVES NETTEKOVEN MATTHIAS 2010-05-13 US disclosed
US-20070167436-A1 Cyclohexyl piperazinyl methanone derivatives HOFFMANN-LA ROCHE INC. 2007-07-19 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-20100120769-A1 CYCLOHEXYL PIPERAZINYL METHANONE DERIVATIVES HRH3, HRH4, HRH1 F13A1 1854/4885TGM2 4292/4885TGM1 2798/4885
US-20070167436-A1 Cyclohexyl piperazinyl methanone derivatives HRH3, HRH4, HRH1 F13A1 1854/4885TGM2 4292/4885TGM1 2798/4885

“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.