SCHEMBL4601883

SCHEMBL4601883

CCCCCC(C)(C)Cc1ccc(C(C)C(=O)O)cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 15/20 0.50
PTGS1 P23219 12/20 0.50
AKR1C3 P42330 3/20 0.50
LMNA P02545 2/20 0.50
CYP2C9 P11712 2/20 0.50
CXCR1 P25024 2/20 0.50
CXCR2 P25025 2/20 0.50
AKR1C2 P52895 2/20 0.50
ALB P02768 1/20 0.50
ESR1 P03372 1/20 0.50
ALOX5 P09917 1/20 0.50
RARB P10826 1/20 0.50
ADRB3 P13945 1/20 0.50
NFKB1 P19838 1/20 0.50
HTR2A P28223 1/20 0.50
NR1I3 Q14994 1/20 0.50
SLC22A6 Q4U2R8 1/20 0.50
CXCL8 P10145 1/20 0.50
TSHR P16473 1/20 0.50
BLM P54132 1/20 0.50

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
SCHEMBL4243294 0.86 PTGS2 (0.50) PTGS2PTGS1AKR1C3LMNACYP2C9
SCHEMBL11438957 0.85 PTGS2 (0.62) PTGS2PTGS1AKR1C3LMNACYP2C9
SCHEMBL7433388 0.80 PTGS2 (0.57) PTGS2PTGS1AKR1C3LMNACYP2C9
SCHEMBL28377476 0.79 RARB (0.59) PTGS2PTGS1AKR1C3LMNACYP2C9
SCHEMBL8734620 0.78 PTGS2 (0.62) PTGS2PTGS1AKR1C3LMNACYP2C9
SCHEMBL4240579 0.77 MEN1 (0.48) PTGS2PTGS1AKR1C3LMNACYP2C9
SCHEMBL27700219 0.77 RARB (0.57) PTGS2PTGS1AKR1C3LMNACYP2C9
Ibuprofen SCHEMBL9302599 0.77 PTGS1 (0.83) PTGS2PTGS1AKR1C3LMNACYP2C9
SCHEMBL5157269 0.77 PTGS2 (0.61) PTGS2PTGS1AKR1C3LMNACYP2C9
SCHEMBL14240874 0.77 PTGS2 (0.61) PTGS2PTGS1AKR1C3LMNACYP2C9

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
EP-0906417-B1 CROSS-LINKED PROTEIN CRYSTAL FORMULATIONS AND THEIR USE AS CATALYSTS IN ORGANIC SOLVENTS ALTUS PHARMACEUTICALS INC (US) 2008-04-23 EP disclosed
US-6042824-A COMBINING THE SUBSTRATE AND A CROSSLINKED ENZYME CRYSTAL FORMULATION CONTAINING A CROSSLINKED ENZYME AND A SURFACTANT WHICH ACTS UPON THE SUBSTRATE IN PRESENCE OF ORGANIC SOLVENT OR AQUEOUS-ORGANIC SOLVENT TO FORM A PRODUCT ALTUS BIOLOGICS, INC. (US) 2000-03-28 US disclosed
US-5932212-A BLEND CONTAINING SURFACTANT; BIOCATALYST ALTUS BIOLOGICS, INC. (US) 1999-08-03 US disclosed
EP-0906417-A1 CROSS-LINKED PROTEIN CRYSTAL FORMULATIONS AND THEIR USE AS CATALYSTS IN ORGANIC SOLVENTS Altus Biologics Inc. (US) 1999-04-07 EP disclosed
WO-1997044445-A1 CROSS-LINKED PROTEIN CRYSTAL FORMULATIONS AND THEIR USE AS CATALYSTS IN ORGANIC SOLVENTS ALTUS BIOLOGICS INC. (US) 1997-11-27 WO disclosed