SCHEMBL9942375

SCHEMBL9942375

CC(=O)CC(=O)C(=O)[O-].CC(=O)CC(=O)C(=O)[O-].CC(=O)CC(=O)C(=O)[O-].CCCCCCc1ccc(-c2ccc3ccccc3n2)cc1.CCCCCCc1ccc(-c2ccc3ccccc3n2)cc1.CCCCCCc1ccc(-c2ccc3ccccc3n2)cc1.CCCCCCc1ccc(-c2ccc3ccccc3n2)cc1.CCCCCCc1ccc(-c2ccc3ccccc3n2)cc1.CCCCCCc1ccc(-c2ccc3ccccc3n2)cc1.[Ir+3]

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DHODH Q02127 1/20 0.47
TRPV1 Q8NER1 4/20 0.43
AR P10275 1/20 0.40
RARB P10826 5/20 0.40
NPC1 O15118 4/20 0.40
RAB9A P51151 4/20 0.40
MAPT P10636 3/20 0.40
SMN1; SMN2 Q16637 3/20 0.40
NFKB1 P19838 2/20 0.40
NFKB2 Q00653 2/20 0.40
RELA Q04206 2/20 0.40
MEN1 O00255 2/20 0.40
ALDH1A1 P00352 2/20 0.40
KMT2A Q03164 2/20 0.40
RARA P10276 1/20 0.40
MTOR P42345 1/20 0.40
STAT3 P40763 1/20 0.40
ATM Q13315 1/20 0.40
EIF4A1 P60842 1/20 0.38
KDM4E B2RXH2 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
Acetoacetic Acid SCHEMBL29708953 0.93 DHODH (0.47) DHODHTRPV1ARRARBNPC1
SCHEMBL30524538 0.85 RAB9A (0.50) DHODHARNPC1RAB9AMAPT
SCHEMBL29924645 0.85 RAB9A (0.50) DHODHARNPC1RAB9AMAPT
SCHEMBL29457610 0.84 RAB9A (0.51) DHODHARNPC1RAB9AMAPT
SCHEMBL13729402 0.84 RAB9A (0.51) DHODHARNPC1RAB9AMAPT
2-Phenylquinoline SCHEMBL3720362 0.83 AR (0.48) ARNPC1RAB9AMAPTSMN1; SMN2
2-Phenylquinoline SCHEMBL14964865 0.83 AR (0.48) ARNPC1RAB9AMAPTSMN1; SMN2
SCHEMBL17600565 0.83 RAB9A (0.50) DHODHARNPC1RAB9AMAPT
SCHEMBL31354840 0.83 RAB9A (0.50) DHODHARNPC1RAB9AMAPT
SCHEMBL21359812 0.83 RAB9A (0.50) DHODHARNPC1RAB9AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2652810-A2 RADIATION-EMITTING ORGANIC-ELECTRONIC DEVICE AND METHOD FOR THE PRODUCTION THEREOF OSRAM Opto Semiconductors GmbH (DE) 2013-10-23 EP disclosed
WO-2012080267-A2 RADIATION-EMITTING ORGANIC-ELECTRONIC DEVICE AND METHOD FOR THE PRODUCTION THEREOF OSRAM OPTO SEMICONDUCTORS GMBH (DE) 2012-06-21 WO disclosed