SCHEMBL2022508

SCHEMBL2022508

CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCCCO[N+](=O)[O-]

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 7/20 0.54
CYP1A2 P05177 3/20 0.54
CYP3A4 P08684 3/20 0.54
PPARG P37231 3/20 0.54
ABCB11 O95342 2/20 0.54
TSHR P16473 2/20 0.54
HTR2A P28223 2/20 0.54
PMP22 Q01453 2/20 0.54
MEN1 O00255 2/20 0.54
MAPT P10636 2/20 0.54
CYP2C19 P33261 2/20 0.54
KMT2A Q03164 2/20 0.54
HPGD P15428 2/20 0.54
USP2 O75604 1/20 0.54
LMNA P02545 1/20 0.54
ADORA3 P0DMS8 1/20 0.54
CYP2C9 P11712 1/20 0.54
ADRB3 P13945 1/20 0.54
CNR1 P21554 1/20 0.54
ACHE P22303 1/20 0.54

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
SCHEMBL12573631 0.99 PPARA (0.53) PPARACYP1A2CYP3A4PPARGABCB11
SCHEMBL13928056 0.99 PPARA (0.53) PPARACYP1A2CYP3A4PPARGABCB11
SCHEMBL12573626 0.99 PPARA (0.53) PPARACYP1A2CYP3A4PPARGABCB11
SCHEMBL12573623 0.99 PPARA (0.53) PPARACYP1A2CYP3A4PPARGABCB11
SCHEMBL12573609 0.98 PPARA (0.54) PPARACYP1A2CYP3A4PPARGABCB11
SCHEMBL4756723 0.87 PPARA (0.57) PPARACYP1A2CYP3A4PPARGABCB11
SCHEMBL12573938 0.85 PPARA (0.63) PPARACYP1A2CYP3A4PPARGABCB11
SCHEMBL12573937 0.85 PPARA (0.66) PPARACYP1A2CYP3A4PPARGABCB11
SCHEMBL4753582 0.84 PPARA (0.54) PPARACYP1A2CYP3A4PPARGABCB11
SCHEMBL12573939 0.84 PPARA (0.61) PPARACYP1A2CYP3A4PPARGABCB11

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-20110160225-A1 COMPOSITIONS AND METHODS OF USE FOR TREATING OR PREVENTING LIPID RELATED DISORDERS IRONWOOD PHARMACEUTICALS, INC. (US) 2011-06-30 US disclosed
US-20110160225-A1 COMPOSITIONS AND METHODS OF USE FOR TREATING OR PREVENTING LIPID RELATED DISORDERS IRONWOOD PHARMACEUTICALS, INC. (US) 2011-06-30 US disclosed
US-20090054450-A1 COMPOSITIONS AND METHODS OF USE FOR TREATING OR PREVENTING LIPID RELATED DISORDERS IRONWOOD PHARMACEUTICALS, INC. (US) 2009-02-26 US disclosed
US-20090054450-A1 COMPOSITIONS AND METHODS OF USE FOR TREATING OR PREVENTING LIPID RELATED DISORDERS IRONWOOD PHARMACEUTICALS, INC. (US) 2009-02-26 US disclosed
WO-2008157537-A2 COMPOSITIONS AND METHODS OF USE FOR TREATING OR PREVENTING LIPID RELATED DISORDERS IRONWOOD PHARMACEUTICALS, INC (US) 2008-12-24 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-20110160225-A1 COMPOSITIONS AND METHODS OF USE FOR TREATING OR PREVENTING LIPID RELATED DISORDERS LIPC, PNLIP, LIPA PPARA 93/4885CYP1A2 889/4885CYP3A4 1243/4885
US-20090054450-A1 COMPOSITIONS AND METHODS OF USE FOR TREATING OR PREVENTING LIPID RELATED DISORDERS LIPC, PNLIP, LIPA PPARA 93/4885CYP1A2 889/4885CYP3A4 1243/4885

“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.