SCHEMBL3355811

SCHEMBL3355811

CC(C)(C)OC(=O)N1CCC(C#N)(C(O)c2ccc(F)cc2)CC1

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 9/20 0.45
JAK1 P23458 9/20 0.45
HDAC2 Q92769 2/20 0.43
HDAC1 Q13547 1/20 0.43
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
ATM Q13315 1/20 0.41
RORC P51449 1/20 0.41
NPC1 O15118 1/20 0.40
ALDH1A1 P00352 1/20 0.40
MAPT P10636 1/20 0.40
MAPK1 P28482 1/20 0.40
HTT P42858 1/20 0.40
RAB9A P51151 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
TSHR P16473 1/20 0.40
MMP13 P45452 1/20 0.40
GPR119 Q8TDV5 1/20 0.39

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
SCHEMBL22719332 0.89 JAK2 (0.47) JAK2JAK1HDAC2HDAC1MEN1
SCHEMBL4634633 0.89 JAK2 (0.45) JAK2JAK1HDAC2HDAC1MEN1
SCHEMBL22719473 0.86 JAK2 (0.45) JAK2JAK1HDAC2HDAC1MEN1
SCHEMBL4634676 0.83 HDAC2 (0.48) JAK2JAK1HDAC2HDAC1MEN1
SCHEMBL5673260 0.82 ATM (0.47) JAK2JAK1HDAC2HDAC1MEN1
SCHEMBL22719471 0.80 JAK2 (0.44) JAK2JAK1HDAC2HDAC1ATM
SCHEMBL13308354 0.80 HDAC2 (0.43) JAK2JAK1HDAC2HDAC1MEN1
SCHEMBL3925930 0.79 RORC (0.48) JAK2JAK1HDAC2HDAC1MEN1
SCHEMBL22719131 0.78 JAK2 (0.43) JAK2JAK1HDAC2HDAC1TSHR
SCHEMBL29993896 0.78 ATM (0.51) JAK2JAK1ATMRORCTSHR

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-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
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
EP-1928829-A1 PIPERIDINE DERIVATIVES AS ANTAGONISTS OF THE CC CHEMOKINE RECEPTOR CCR1 AND THEIR USE AS ANTI-INFLAMMATORY AGENTS Schering Aktiengesellschaft (DE) 2008-06-11 EP disclosed
US-20060167044-A1 Piperidine derivatives and their use as anti-inflammatory agents BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2006-07-27 US disclosed
WO-2006066948-A1 PIPERIDINE DERIVATIVES AS ANTAGONISTS OF THE CC CHEMOKINE RECEPTOR CCR1 AND THEIR USE AS ANTI-INFLAMMATORY AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 2006-06-29 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 (2 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 JAK2 664/4885JAK1 1481/4885HDAC2 1275/4885
US-20060167044-A1 Piperidine derivatives and their use as anti-inflammatory agents CCR1, CCR2, CCR3 JAK2 317/4885JAK1 915/4885HDAC2 698/4885

“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.