Sugi Predict

Sugi Predict / Compounds / SCHEMBL2080690

SCHEMBL2080690

SCHEMBL2080690

CNC1([C@@H]2CCN(c3cc(N)c4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3C)C2)CC1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 1/20 0.51
▸ KCNH2 Q12809 10/20 0.38
▸ HRH3 Q9Y5N1 1/20 0.37
▸ POLB P06746 2/20 0.34
▸ ALDH1A1 P00352 1/20 0.34
▸ CHRM2 P08172 1/20 0.34
▸ CHRM1 P11229 1/20 0.34
▸ OPRM1 P35372 1/20 0.34
▸ OPRD1 P41143 1/20 0.34
▸ SCN5A Q14524 1/20 0.34
▸ CACNA1F O60840 1/20 0.34
▸ MAPK1 P28482 1/20 0.34
▸ CACNA1D Q01668 1/20 0.34
▸ CACNA1S Q13698 1/20 0.34
▸ CACNA1C Q13936 1/20 0.34
▸ RPS6KB1 P23443 1/20 0.33
▸ MATK P42679 1/20 0.33
▸ DYRK1A Q13627 1/20 0.33
▸ MAPKAPK3 Q16644 1/20 0.33
▸ PIM3 Q86V86 1/20 0.33

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
SCHEMBL2080688 1.00 CYP3A4 (0.51) CYP3A4KCNH2HRH3POLBALDH1A1
SCHEMBL2084041 0.90 CYP3A4 (0.60) CYP3A4KCNH2HRH3POLBALDH1A1
SCHEMBL2084043 0.90 CYP3A4 (0.60) CYP3A4KCNH2HRH3POLBALDH1A1
SCHEMBL2082234 0.89 CYP3A4 (0.63) CYP3A4KCNH2HRH3POLBALDH1A1
SCHEMBL2082235 0.89 CYP3A4 (0.63) CYP3A4KCNH2HRH3POLBALDH1A1
SCHEMBL2081922 0.85 CYP3A4 (0.64) CYP3A4KCNH2HRH3POLBALDH1A1
SCHEMBL2081921 0.85 CYP3A4 (0.64) CYP3A4KCNH2HRH3POLBALDH1A1
Hydrochloric Acid SCHEMBL4671767 0.84 CYP3A4 (0.46) CYP3A4KCNH2POLBALDH1A1CHRM2
Hydrochloric Acid SCHEMBL4671759 0.84 CYP3A4 (0.46) CYP3A4KCNH2POLBALDH1A1CHRM2
SCHEMBL4671623 0.82 POLB (0.51) CYP3A4KCNH2POLBALDH1A1CHRM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7902226-B2 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2011-03-08 — — US disclosed
US-7902226-B2 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2011-03-08 — — US disclosed
US-7902226-B2 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2011-03-08 — — US disclosed
EP-1336611-B1 DEHALOGENO COMPOUNDS DAIICHI SEIYAKU CO (JP) 2007-09-05 — — EP disclosed
US-20070123560-A1 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. 2007-05-31 — — US disclosed
US-20070123560-A1 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. 2007-05-31 — — US disclosed
US-20070123560-A1 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. 2007-05-31 — — US disclosed
US-20040063754-A1 Dehalogeno compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-04-01 — — US disclosed
EP-1336611-A1 DEHALOGENO COMPOUNDS DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-08-20 — — EP 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-20040063754-A1 Dehalogeno compounds DEK, PGLS, RPS27L CYP3A4 198/4885KCNH2 1597/4885HRH3 1173/4885
US-20070123560-A1 Dehalogeno-compounds DEK, RPS27L, POLL CYP3A4 277/4885KCNH2 1059/4885HRH3 827/4885

“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.