SCHEMBL3355736

SCHEMBL3355736

N#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CN(Cc3ccccc3)c3cc(Cl)c(C=O)cc3O2)CC1

nearest known ligand 0.40

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.40
SIRT1 Q96EB6 12/20 0.38
SIRT2 Q8IXJ6 11/20 0.38
CHRM1 P11229 2/20 0.33
KDM4E B2RXH2 1/20 0.33
AIMP2 Q13155 1/20 0.32

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
SCHEMBL13308401 0.89 ALDH1A1 (0.37) ALDH1A1AIMP2
SCHEMBL3357781 0.88 ALDH1A1 (0.40) ALDH1A1SIRT1SIRT2CHRM1
SCHEMBL3355499 0.88 ALDH1A1 (0.42) ALDH1A1SIRT1SIRT2CHRM1AIMP2
SCHEMBL3354313 0.87 ALDH1A1 (0.40) ALDH1A1SIRT1SIRT2CHRM1AIMP2
SCHEMBL3355500 0.87 ALDH1A1 (0.38) ALDH1A1SIRT1SIRT2CHRM1AIMP2
SCHEMBL3355740 0.85 ALDH1A1 (0.38) ALDH1A1SIRT1SIRT2CHRM1
SCHEMBL3359218 0.82 ALDH1A1 (0.36) ALDH1A1SIRT1SIRT2CHRM1AIMP2
SCHEMBL3351145 0.81 ALDH1A1 (0.37) ALDH1A1
SCHEMBL3355341 0.80 ALDH1A1 (0.34) ALDH1A1SIRT1SIRT2
SCHEMBL3359075 0.79 ALDH1A1 (0.33) ALDH1A1SIRT1SIRT2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010068881-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS FOREST LABORATORIES HOLDINGS LIMITED (BM) 2010-06-17 WO disclosed
US-20100152160-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS KHAMRAI UTTAM 2010-06-17 US disclosed
US-20100152160-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS KHAMRAI UTTAM 2010-06-17 US disclosed
WO-2010068881-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS FOREST LABORATORIES HOLDINGS LIMITED (BM) 2010-06-17 WO disclosed
US-20100152160-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS KHAMRAI UTTAM 2010-06-17 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-20100152160-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS CCR1, CCR4, CCR5 ALDH1A1 903/4885SIRT1 1521/4885SIRT2 2760/4885

“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.