SCHEMBL545382

SCHEMBL545382

COc1ccc(CNc2cc(Oc3ccc4c(c3)CC(C(=O)O)CC4)cc[n+]2[O-])cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TP53 P04637 1/20 0.42
MTNR1A P48039 1/20 0.40
MTNR1B P49286 1/20 0.40
KMT2A Q03164 2/20 0.39
FAAH O00519 4/20 0.39
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
ACHE P22303 1/20 0.38
CYP4F2 P78329 1/20 0.38
CYP4A11 Q02928 1/20 0.38
ALDH1A1 P00352 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
MAPT P10636 2/20 0.37
LMNA P02545 1/20 0.37
NOD1 Q9Y239 1/20 0.37
MEN1 O00255 1/20 0.36
ADRB3 P13945 2/20 0.36
ADRB1 P08588 1/20 0.36
POLB P06746 1/20 0.36
DRD2 P14416 2/20 0.36

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
SCHEMBL14500505 0.90 MTNR1A (0.41) TP53MTNR1AMTNR1BKMT2AFAAH
SCHEMBL14493372 0.90 MTNR1A (0.41) TP53MTNR1AMTNR1BKMT2AFAAH
SCHEMBL546531 0.80 RAF1 (0.49) MTNR1AMTNR1BFAAHCYP4F2CYP4A11
SCHEMBL345882 0.75 MTNR1A (0.60) MTNR1AMTNR1BCA1CA2ACHE
SCHEMBL14266630 0.75 MAPT (0.47) TP53KMT2ACA1CA2ALDH1A1
SCHEMBL345881 0.75 MTNR1A (0.60) MTNR1AMTNR1BCA1CA2ACHE
SCHEMBL8603880 0.75 MTNR1A (0.60) MTNR1AMTNR1BCA1CA2ACHE
SCHEMBL31232551 0.74 MTNR1A (0.51) TP53MTNR1AMTNR1BFAAHCA1
SCHEMBL31232478 0.73 FAAH (0.49) FAAHCYP4F2CYP4A11
SCHEMBL345517 0.70 CA1 (0.56) MTNR1AMTNR1BFAAHCA1CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8110687-B2 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-02-07 US disclosed
US-20070149533-A1 Bicyclic compounds with kinase inhibitory activity MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-06-28 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 (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-20070149533-A1 Bicyclic compounds with kinase inhibitory activity MAP3K20, MAP3K1, MAP3K5 TP53 1008/4885MTNR1A 4246/4885MTNR1B 3824/4885

“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.