SCHEMBL7824974

SCHEMBL7824974

CC(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TTR P02766 3/20 0.55
PDK1 Q15118 1/20 0.49
MEN1 O00255 4/20 0.47
KMT2A Q03164 4/20 0.47
HSPB1 P04792 3/20 0.47
ALDH1A1 P00352 3/20 0.47
MAPT P10636 2/20 0.47
CYP1A2 P05177 1/20 0.47
TSHR P16473 2/20 0.46
SMN1; SMN2 Q16637 2/20 0.46
TP53 P04637 1/20 0.46
HPGD P15428 1/20 0.46
MAPK1 P28482 1/20 0.46
GPR35 Q9HC97 1/20 0.46
HTR2A P28223 1/20 0.46
HTR2C P28335 1/20 0.46
HTR2B P41595 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.45
CRHBP P24387 1/20 0.44
CRHR2 Q13324 1/20 0.44

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
SCHEMBL3586660 1.00 TTR (0.55) TTRPDK1MEN1KMT2AHSPB1
SCHEMBL10535474 0.87 KMT2A (0.60) TTRMEN1KMT2AHSPB1ALDH1A1
SCHEMBL12992431 0.86 TTR (0.50) TTRPDK1MEN1KMT2AHSPB1
SCHEMBL2059439 0.85 TSHR (0.60) TTRMEN1KMT2AALDH1A1MAPT
SCHEMBL9780791 0.84 TSHR (0.62) PDK1MEN1KMT2AALDH1A1MAPT
SCHEMBL9780804 0.84 TSHR (0.62) PDK1MEN1KMT2AALDH1A1MAPT
SCHEMBL16823541 0.84 PDK1 (0.48) TTRPDK1MEN1KMT2AALDH1A1
SCHEMBL16823536 0.84 PDK1 (0.48) TTRPDK1MEN1KMT2AALDH1A1
SCHEMBL2293667 0.84 KMT2A (0.61) MEN1KMT2AALDH1A1MAPTCYP1A2
SCHEMBL2293668 0.84 KMT2A (0.61) MEN1KMT2AALDH1A1MAPTCYP1A2

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
EP-1097918-A1 PROCESS FOR PRODUCING 4-SUBSTITUTED-2-NITRO-FLUOROBENZENES MEIJI SEIKA KAISHA LTD. (JP) 2001-05-09 EP disclosed
US-4684371-A Oxidation hair dyes comprising m-phenylenediamine derivatives as coupling components HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE) 1987-08-04 US disclosed
EP-0039455-B1 COUPLING COMPONENTS FOR OXIDATION HAIR DYES, THEIR PRODUCTION AND HAIR DYEING COMPOSITION CONTAINING THESE Henkel Kommanditgesellschaft auf Aktien (DE) 1984-07-04 EP disclosed
EP-0039455-A1 Coupling components for oxidation hair dyes, their production and hair dyeing composition containing these Henkel Kommanditgesellschaft auf Aktien (DE) 1981-11-11 EP disclosed