Sugi Predict

Sugi Predict / Compounds / SCHEMBL3355830

SCHEMBL3355830

SCHEMBL3355830

COc1ncccc1-c1cc2c(cc1Cl)NCC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2

nearest known ligand 0.37

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ GPR6 P46095 7/20 0.37
▸ ALDH1A1 P00352 4/20 0.35
▸ HTR1A P08908 1/20 0.33
▸ DRD2 P14416 1/20 0.33
▸ ADRA1A P35348 1/20 0.33
▸ TBK1 Q9UHD2 1/20 0.32
▸ AKT1 P31749 1/20 0.31
▸ FPR2 P25090 1/20 0.31
▸ PROKR1 Q8TCW9 1/20 0.31
▸ SCN9A Q15858 3/20 0.31
▸ NAAA Q02083 1/20 0.31
▸ L3MBTL1 Q9Y468 2/20 0.30

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
SCHEMBL3355429 0.90 ALDH1A1 (0.35) ALDH1A1HTR1AL3MBTL1
SCHEMBL3354429 0.87 ALDH1A1 (0.36) ALDH1A1TBK1
SCHEMBL3352935 0.87 ALDH1A1 (0.39) ALDH1A1AKT1
SCHEMBL3352890 0.86 ALDH1A1 (0.36) ALDH1A1FPR2PROKR1L3MBTL1
SCHEMBL3355975 0.86 CYP46A1 (0.37) ALDH1A1FPR2PROKR1
SCHEMBL3354939 0.86 CCR1 (0.37) ALDH1A1DRD2FPR2PROKR1L3MBTL1
SCHEMBL3353515 0.85 ALDH1A1 (0.38) ALDH1A1FPR2PROKR1L3MBTL1
SCHEMBL3356144 0.85 ALDH1A1 (0.38) ALDH1A1AKT1FPR2PROKR1
SCHEMBL3353168 0.84 CCR1 (0.35) ALDH1A1DRD2FPR2PROKR1
SCHEMBL3354547 0.84 ALDH1A1 (0.34) ALDH1A1AKT1FPR2PROKR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100152160-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS KHAMRAI UTTAM 2010-06-17 — — US claimed
WO-2010068881-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS FOREST LABORATORIES HOLDINGS LIMITED (BM) 2010-06-17 — — WO claimed
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
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
WO-2010068881-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS FOREST LABORATORIES HOLDINGS LIMITED (BM) 2010-06-17 — — 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-20100152160-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS CCR1, CCR4, CCR5 GPR6 258/4885ALDH1A1 903/4885HTR1A 1041/4885

“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.