Sugi Predict

Sugi Predict / Compounds / SCHEMBL3358221

SCHEMBL3358221

SCHEMBL3358221

COc1cc2c(cc1Cl)NCC(C(=O)N1CCC(C#N)(C(F)(F)c3ccc(F)cc3)CC1)O2

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ SHMT2 P34897 1/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ MGLL Q99685 5/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ RORC P51449 4/20 0.32
▸ CCR1 P32246 1/20 0.32
▸ MAPT P10636 2/20 0.32
▸ ALDH1A1 P00352 2/20 0.32
▸ MEN1 O00255 1/20 0.32
▸ KMT2A Q03164 1/20 0.32
▸ CREBBP Q92793 1/20 0.32
▸ MC4R P32245 1/20 0.31
▸ MTNR1B P49286 1/20 0.31
▸ TSHR P16473 1/20 0.31
▸ HTT P42858 1/20 0.31
▸ WNT3A P56704 1/20 0.30
▸ TNKS2 Q9H2K2 1/20 0.30
▸ LMNA P02545 1/20 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
SCHEMBL3355911 0.88 MC4R (0.33) RORCMC4RMTNR1B
SCHEMBL3354939 0.84 CCR1 (0.37) SHMT2SMN1; SMN2MGLLKDM4ECCR1
SCHEMBL3353575 0.83 SHMT2 (0.34) SHMT2SMN1; SMN2MGLLKDM4ECCR1
SCHEMBL3354927 0.81 MC4R (0.35) SHMT2SMN1; SMN2MGLLRORCMAPT
SCHEMBL3353168 0.81 CCR1 (0.35) SHMT2SMN1; SMN2MGLLKDM4ECCR1
SCHEMBL3355355 0.79 KMT2A (0.39) SHMT2KDM4ECCR1ALDH1A1MEN1
SCHEMBL13330864 0.79 ALDH1A1 (0.39) SHMT2SMN1; SMN2MGLLCCR1MAPT
SCHEMBL3354392 0.77 EPHX2 (0.42) SMN1; SMN2ALDH1A1HTTLMNA
SCHEMBL3353141 0.77 ALDH1A1 (0.32) SHMT2MGLLCCR1MAPTALDH1A1
SCHEMBL3358091 0.77 PDE4A (0.35) KDM4EMAPTALDH1A1KMT2ATSHR

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
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 SHMT2 4747/4885SMN1; SMN2 3566/4885MGLL 4334/4885

“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.