SCHEMBL4451437

SCHEMBL4451437

CC(C)CCCCCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1

nearest known ligand 0.52

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
FUT7 Q11130 1/20 0.49
GPR35 Q9HC97 6/20 0.46
ESR1 P03372 1/20 0.41
ALOX15 P16050 1/20 0.39
ALOX12 P18054 1/20 0.39
CRHBP P24387 1/20 0.38
CRHR2 Q13324 1/20 0.38
ALDH1A1 P00352 1/20 0.38
CA12 O43570 1/20 0.38
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
CA9 Q16790 1/20 0.38

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
SCHEMBL38664548 0.84 POLB (0.46) GPR35ALOX15ALDH1A1CA12CA1
SCHEMBL11206702 0.83 ESR1 (0.57) FUT7GPR35ESR1
SCHEMBL11204852 0.83 ESR1 (0.57) FUT7GPR35ESR1
SCHEMBL8733612 0.83 ESR1 (0.57) FUT7GPR35ESR1
SCHEMBL1861075 0.83 ESR1 (0.57) FUT7GPR35ESR1
SCHEMBL17965860 0.80 GPR35 (0.48) FUT7GPR35ALOX15ALOX12ALDH1A1
SCHEMBL30628004 0.80 GPR35 (0.48) FUT7GPR35ALOX15ALOX12ALDH1A1
SCHEMBL28292691 0.80 GPR35 (0.57) GPR35ESR1ALOX15ALOX12ALDH1A1
SCHEMBL8736399 0.79 GPR35 (0.53) GPR35ESR1CRHBPCRHR2ALDH1A1
Trinitrophenol SCHEMBL28189803 0.78 GPR35 (0.46) GPR35ALOX15ALOX12ALDH1A1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7635722-B1 Chemical induced intracellular hyperthermia Saint Jude Pharmaceuticals, Inc. (US) 2009-12-22 US disclosed
EP-0412211-A1 Cancer therapy system THERAPEUTICAL SYSTEMS CORPORATION (US) 1991-02-13 EP disclosed
US-4935450-A Cancer therapy system for effecting oncolysis of malignant neoplasms THERAPEUTICAL SYSTEMS CORPORATION (US) 1990-06-19 US disclosed
US-4724234-A ADMINISTERING NUTRITIONAL REGIMEN AND AGENTS WHICH UNCOUPLE OXIDATIVE PHOSPHORYLATION THERAPEUTICAL SYSTEMS CORP. (US) 1988-02-09 US disclosed