SCHEMBL4770216

SCHEMBL4770216

COc1cc(-c2cc(CN3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)ccn2)cc(OC)c1OC

nearest known ligand 0.51

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ HTT P42858 3/20 0.51
▸ KDM4E B2RXH2 2/20 0.51
▸ ALDH1A1 P00352 1/20 0.51
▸ SMN1; SMN2 Q16637 1/20 0.51
▸ MAPT P10636 1/20 0.48
▸ POLB P06746 1/20 0.47
▸ ABCC1 P33527 2/20 0.46
▸ ABCG2 Q9UNQ0 1/20 0.45
▸ TGFBR1 P36897 1/20 0.45
▸ ACVR1 Q04771 1/20 0.45
▸ PDE5A O76074 1/20 0.44
▸ BCHE P06276 1/20 0.44
▸ ACHE P22303 1/20 0.44
▸ CCR5 P51681 1/20 0.44

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
SCHEMBL4772944 0.89 POLB (0.54) HTTKDM4EALDH1A1SMN1; SMN2POLB
SCHEMBL4763764 0.87 TGFBR1 (0.49) KDM4EALDH1A1SMN1; SMN2POLBTGFBR1
SCHEMBL4773743 0.86 TGFBR1 (0.53) KDM4EALDH1A1POLBTGFBR1ACVR1
SCHEMBL4769199 0.85 WNK1 (0.51) KDM4EALDH1A1SMN1; SMN2TGFBR1ACVR1
SCHEMBL6637120 0.85 TGFBR1 (0.52) KDM4EALDH1A1TGFBR1ACVR1ACHE
SCHEMBL4763699 0.85 TGFBR1 (0.51) KDM4EALDH1A1TGFBR1ACVR1
SCHEMBL4772860 0.84 MAPK1 (0.49) HTTKDM4EALDH1A1TGFBR1ACVR1
SCHEMBL4764246 0.84 BACE1 (0.51) ALDH1A1TGFBR1ACVR1BCHEACHE
SCHEMBL4763891 0.84 KDM4E (0.53) KDM4EALDH1A1POLBTGFBR1ACVR1
SCHEMBL4764307 0.82 HSP90AA1 (0.57) KDM4EALDH1A1TGFBR1ACVR1

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
EP-1400513-B1 UNSYMMETRICAL CYCLIC DIAMINE COMPOUND KOWA CO (JP) 2008-01-09 — — EP disclosed
EP-1400513-A1 UNSYMMETRICAL CYCLIC DIAMINE COMPOUND Kowa Co., Ltd. (JP) 2004-03-24 — — EP disclosed
US-6552188-B2 Inhibit cell adhesion and cell infiltration; useful treating asthma, allergies, rheumatic diseases, arteriosclerosis, and inflammation; 2-(3,4,5-trimethoxyphenyl),4-((4-substituted piperazin-1-yl)methyl)pyridine compounds KOWA CO., LTD. (JP) 2003-04-22 — — US disclosed
US-20030022887-A1 Unsymmetrical cyclic diamine compound KOWA CO., LTD. (JP) 2003-01-30 — — 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-20030022887-A1 Unsymmetrical cyclic diamine compound H1-0, DDAH1, AOC1 HTT 3809/4885KDM4E 3292/4885ALDH1A1 1083/4885

“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.

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