SCHEMBL5046816

SCHEMBL5046816

Cn1nnnc1-c1ccc(I)cc1

nearest known ligand 0.52

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 1/20 0.52
ABCC9 O60706 1/20 0.46
ABCC8 Q09428 1/20 0.46
KCNJ11 Q14654 1/20 0.46
KCNJ8 Q15842 1/20 0.46
KMO O15229 1/20 0.42
ALDH1A1 P00352 7/20 0.41
TDP1 Q9NUW8 1/20 0.41
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
KMT2A Q03164 1/20 0.37
TSHR P16473 1/20 0.36
HSD11B1 P28845 1/20 0.35
POLB P06746 1/20 0.35
HTT P42858 1/20 0.35
PTGS2 P35354 3/20 0.34

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
SCHEMBL5966721 0.83 SMN1; SMN2 (0.55) SMN1; SMN2ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL3375138 0.80 SMN1; SMN2 (0.52) SMN1; SMN2ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL1061454 0.80 SMN1; SMN2 (0.52) SMN1; SMN2ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL420682 0.80 SMN1; SMN2 (0.52) SMN1; SMN2ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL13028853 0.80 SMN1; SMN2 (0.52) SMN1; SMN2ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL822762 0.79 SMN1; SMN2 (0.55) SMN1; SMN2ABCC9ABCC8KCNJ11KCNJ8
Hydrochloric Acid SCHEMBL23270620 0.78 SMN1; SMN2 (0.50) SMN1; SMN2ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL5193554 0.78 TDP1 (0.65) SMN1; SMN2ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL22322904 0.78 SMN1; SMN2 (0.53) SMN1; SMN2ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL15290222 0.77 SMN1; SMN2 (0.53) SMN1; SMN2ABCC9ABCC8KCNJ11KCNJ8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9597310-B2 Indanyloxydihydrobenzofuranylacetic acids BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2017-03-21 US disclosed
US-7459480-B2 Benzodioxepine derivatives HOFFMANN-LA ROCHE INC. (US) 2008-12-02 US disclosed
US-7459480-B2 Benzodioxepine derivatives HOFFMANN-LA ROCHE INC. (US) 2008-12-02 US disclosed
US-7459480-B2 Benzodioxepine derivatives HOFFMANN-LA ROCHE INC. (US) 2008-12-02 US disclosed
EP-1682528-B1 BENZO [b][1,4] DIOXEPINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2007-09-12 EP disclosed
EP-1682528-A1 BENZO [b][1,4] DIOXEPINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2006-07-26 EP disclosed
US-20050113374-A1 Benzodioxepine derivatives F. HOFFMANN-LA ROCHE AG (CH) 2005-05-26 US disclosed
WO-2005044814-A1 BENZO [b][1,4] DIOXEPINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2005-05-19 WO 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-20050113374-A1 Benzodioxepine derivatives BBOX1, ACOX1, ACOX3 SMN1; SMN2 3955/4885ABCC9 449/4885ABCC8 728/4885

“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.