SCHEMBL6492849

SCHEMBL6492849

O=C(O)CC1CCc2cc([N+](=O)[O-])ccc2O1

nearest known ligand 0.50

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 2/20 0.50
ITGA2B P08514 2/20 0.50
AKR1B1 P15121 2/20 0.44
GRIN2B Q13224 4/20 0.42
CYP1A2 P05177 1/20 0.39
FFAR4 Q5NUL3 5/20 0.39
ALDH1A1 P00352 1/20 0.38
MAPT P10636 1/20 0.38
FFAR1 O14842 2/20 0.37
ADRA2A P08913 1/20 0.37
PNMT P11086 1/20 0.37

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
SCHEMBL6493305 1.00 ITGB3 (0.50) ITGB3ITGA2BAKR1B1GRIN2BCYP1A2
SCHEMBL10508397 0.85 PNMT (0.48) AKR1B1GRIN2BMAPTADRA2APNMT
SCHEMBL6505635 0.83 MAPT (0.44) ALDH1A1MAPT
SCHEMBL16650443 0.83 PNMT (0.46) AKR1B1GRIN2BALDH1A1MAPTADRA2A
SCHEMBL7390944 0.83 GRIN2B (0.41) GRIN2BALDH1A1MAPTADRA2APNMT
SCHEMBL8426665 0.81 PNMT (0.41) AKR1B1GRIN2BALDH1A1MAPTADRA2A
SCHEMBL4673780 0.80 GRIN2B (0.41) AKR1B1GRIN2BMAPTADRA2APNMT
SCHEMBL5846777 0.80 GRIN2B (0.41) AKR1B1GRIN2BMAPTADRA2APNMT
SCHEMBL4673771 0.80 GRIN2B (0.41) AKR1B1GRIN2BMAPTADRA2APNMT
SCHEMBL4670515 0.80 GRIN2B (0.41) AKR1B1GRIN2BMAPTADRA2APNMT

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
US-6855833-B2 Methods for producing amino substituted chromanes and intermediates thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2005-02-15 US disclosed
US-20040225137-A1 Methods for producing amino substituted chromanes and intermediates thereof MILLENNIUM PHARMACEUTICALS, INC. 2004-11-11 US disclosed
US-20040044225-A1 Chiral and achiral synthesis of 2-acyl substituted chromanes and their derivatives MILLENNIUM PHARMACEUTICALS, INC. 2004-03-04 US disclosed
WO-2001094330-A2 METHODS FOR PRODUCING AMINO SUBSTITUTED CHROMANES COR THERAPEUTICS, INC. (US) 2001-12-13 WO disclosed
WO-2001092249-A2 CHIRAL AND ACHIRAL SYNTHESIS OF 2-ACYL SUBSTITUTED CHROMANES AND THEIR DERIVATIVES COR THERAPEUTICS, INC. (US) 2001-12-06 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-20040044225-A1 Chiral and achiral synthesis of 2-acyl substituted chromanes and their derivatives ACAT2, ACACA, COASY ITGB3 203/4885ITGA2B 395/4885AKR1B1 391/4885
US-20040225137-A1 Methods for producing amino substituted chromanes and intermediates thereof PFKP, PDGFRA, TBXAS1 ITGB3 392/4885ITGA2B 777/4885AKR1B1 2723/4885

“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.