Sugi Predict

Sugi Predict / Compounds / SCHEMBL3354045

SCHEMBL3354045

SCHEMBL3354045

CCOc1cc2c(cc1Cl)N(CC(N)=O)CC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.34
▸ KMT2A Q03164 3/20 0.33
▸ MEN1 O00255 2/20 0.33
▸ HTR2C P28335 2/20 0.33
▸ LMNA P02545 1/20 0.33
▸ CYP1A2 P05177 1/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ HTR1A P08908 1/20 0.33
▸ ADRA2A P08913 1/20 0.33
▸ ADORA3 P0DMS8 1/20 0.33
▸ CYP2C9 P11712 1/20 0.33
▸ ADRA2B P18089 1/20 0.33
▸ SLC6A4 P31645 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ DRD3 P35462 1/20 0.33
▸ HTR2B P41595 1/20 0.33
▸ KCNH2 Q12809 1/20 0.33
▸ SIGMAR1 Q99720 1/20 0.33
▸ SSTR5 P35346 4/20 0.33
▸ MGLL Q99685 1/20 0.31

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
SCHEMBL3355350 0.93 SIRT1 (0.34) ALDH1A1KMT2ALMNASIRT1HTT
SCHEMBL3358591 0.92 ALDH1A1 (0.33) ALDH1A1KMT2AMEN1HTR2CLMNA
SCHEMBL3355614 0.91 GRIN1 (0.32) ALDH1A1HTR2CMGLLHTR2ASIRT1
SCHEMBL3359075 0.88 ALDH1A1 (0.33) ALDH1A1CYP3A4SIRT1CDK9SIRT2
SCHEMBL13331586 0.88 HTR2A (0.30) HTR2CHTR2APPOXCDK9
SCHEMBL3354638 0.87 ALDH1A1 (0.35) ALDH1A1KMT2AMEN1HTR2CLMNA
SCHEMBL3355645 0.86 POLB (0.40) ALDH1A1KMT2AMEN1HTR2CLMNA
SCHEMBL3358227 0.86 LMNA (0.34) ALDH1A1KMT2ALMNAKCNH2L3MBTL1
SCHEMBL13330955 0.85 ALDH1A1 (0.35) ALDH1A1KMT2AMEN1HTR2CLMNA
SCHEMBL3358660 0.85 MC4R (0.35) ALDH1A1KMT2AMEN1HTR2CLMNA

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
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 claimed
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
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

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 903/4885KMT2A 3495/4885MEN1 4595/4885

“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.