Sugi Predict

Sugi Predict / Compounds / SCHEMBL6492850

SCHEMBL6492850

SCHEMBL6492850

CC(=O)OC1CCc2cc([N+](=O)[O-])ccc2O1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 1/20 0.45
▸ CYP2C9 P11712 1/20 0.45
▸ CYP2C19 P33261 1/20 0.45
▸ PNMT P11086 4/20 0.39
▸ ADRA2A P08913 2/20 0.39
▸ ADRA2B P18089 1/20 0.39
▸ ADRA2C P18825 1/20 0.39
▸ AKR1B1 P15121 1/20 0.39
▸ RAB9A P51151 2/20 0.38
▸ NPC1 O15118 1/20 0.38
▸ POLB P06746 1/20 0.38
▸ SIRT2 Q8IXJ6 2/20 0.38
▸ CHRNB4 P30926 4/20 0.37
▸ CHRNA3 P32297 4/20 0.37
▸ GRIN2B Q13224 1/20 0.37
▸ MEN1 O00255 2/20 0.36
▸ MAPT P10636 2/20 0.36
▸ KMT2A Q03164 2/20 0.36
▸ MAPK1 P28482 1/20 0.36
▸ HTT P42858 1/20 0.36

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
SCHEMBL6493308 1.00 CYP3A4 (0.45) CYP3A4CYP2C9CYP2C19PNMTADRA2A
SCHEMBL6499754 0.82 GRIN2B (0.42) PNMTADRA2AADRA2BADRA2CAKR1B1
SCHEMBL28779020 0.79 MLNR (0.47) ADRA2AADRA2BADRA2CRAB9ANPC1
SCHEMBL6344416 0.79 CYP4F2 (0.39) CYP4F2CYP4A11ALDH1A1
SCHEMBL6344418 0.79 CYP4F2 (0.39) CYP4F2CYP4A11ALDH1A1
SCHEMBL5846863 0.79 CYP4F2 (0.48) CYP3A4CYP2C9CYP2C19AKR1B1RAB9A
SCHEMBL5846859 0.79 CYP4F2 (0.48) CYP3A4CYP2C9CYP2C19AKR1B1RAB9A
SCHEMBL5846856 0.79 CYP4F2 (0.48) CYP3A4CYP2C9CYP2C19AKR1B1RAB9A
SCHEMBL6490826 0.78 MEN1 (0.41) PNMTADRA2ARAB9ANPC1CHRNB4
SCHEMBL5846777 0.77 GRIN2B (0.41) PNMTADRA2AAKR1B1SIRT2GRIN2B

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 CYP3A4 187/4885CYP2C9 176/4885CYP2C19 574/4885
US-20040225137-A1 Methods for producing amino substituted chromanes and intermediates thereof PFKP, PDGFRA, TBXAS1 CYP3A4 277/4885CYP2C9 223/4885CYP2C19 436/4885

“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.