SCHEMBL3624304

SCHEMBL3624304

COC(C=O)(c1ccccc1)N1CCNCC1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.38
ALDH1A1 P00352 2/20 0.38
MAPT P10636 2/20 0.38
MEN1 O00255 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
OPRD1 P41143 2/20 0.37
SIGMAR1 Q99720 4/20 0.36
ADRB1 P08588 3/20 0.36
HTR3E A5X5Y0 2/20 0.36
HTR3B O95264 2/20 0.36
HTR3A P46098 2/20 0.36
HTR3D Q70Z44 2/20 0.36
HTR3C Q8WXA8 2/20 0.36
DRD2 P14416 1/20 0.36
CYP2C19 P33261 1/20 0.36
DRD3 P35462 1/20 0.36
HTR6 P50406 1/20 0.36
HTT P42858 1/20 0.36
LMNA P02545 2/20 0.36
CHRM2 P08172 1/20 0.35

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
SCHEMBL22188710 0.85 ADRB2 (0.39) KMT2AMEN1SMN1; SMN2SIGMAR1ADRB1
SCHEMBL21815528 0.79 CYP19A1 (0.32)
SCHEMBL4125494 0.74 CYP2B6 (0.41) KMT2AALDH1A1MAPTMEN1SMN1; SMN2
SCHEMBL16052072 0.73 SIGMAR1 (0.41) KMT2AALDH1A1MAPTMEN1SMN1; SMN2
SCHEMBL4558785 0.71 KMT2A (0.40) KMT2AALDH1A1MAPTMEN1SMN1; SMN2
SCHEMBL9202300 0.70 CHRM2 (0.46) KMT2AALDH1A1MAPTMEN1SMN1; SMN2
SCHEMBL2697321 0.70 CYP2B6 (0.66) KMT2AALDH1A1MAPTMEN1SMN1; SMN2
SCHEMBL1012774 0.69 SIGMAR1 (0.41) KMT2AALDH1A1MAPTMEN1OPRD1
SCHEMBL569963 0.69 SIGMAR1 (0.48) KMT2AALDH1A1MAPTMEN1OPRD1
SCHEMBL4559299 0.68 OPRD1 (0.39) KMT2AALDH1A1MAPTMEN1SMN1; SMN2

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-20100004252-A1 SUBSTITUTED TETRAHYDROPYRROLOPYRAZINE COMPOUNDS AND THE USE THEREOF IN THE TREATMENT AND/OR INHIBITION OF PAIN GRUENENTHAL GMBH (DE) 2010-01-07 US disclosed
US-7625900-B2 Sutstituted tetrahydropyrrolopyrazine compounds and the use thereof in the treatment and/or inhibition of pain GRUENENTHAL GMBH (DE) 2009-12-01 US disclosed
US-20080167315-A1 Substituted Tetrahydropyrrolopyrazine Compounds and the Use Thereof in the Treatment and/or Inhibition of Pain GRUENENTHAL GMBH (DE) 2008-07-10 US disclosed
US-20050288347-A1 Certain triazole-based compounds, compositions, and uses thereof AGRIUS GROUP, LLC. 2005-12-29 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 (3 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-20050288347-A1 Certain triazole-based compounds, compositions, and uses thereof ABCG2, ATP5ME, DNTT KMT2A 2263/4885ALDH1A1 720/4885MAPT 2111/4885
US-20100004252-A1 SUBSTITUTED TETRAHYDROPYRROLOPYRAZINE COMPOUNDS AND THE USE THEREOF IN THE TREATMENT AND/OR INHIBITION OF PAIN KCNQ2, KCNQ1, KCNJ2 KMT2A 770/4885ALDH1A1 2817/4885MAPT 1735/4885
US-20080167315-A1 Substituted Tetrahydropyrrolopyrazine Compounds and the Use Thereof in the Treatment and/or Inhibition of Pain KCNQ2, KCNQ1, KCNJ2 KMT2A 770/4885ALDH1A1 2817/4885MAPT 1735/4885

“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.