SCHEMBL4339404

SCHEMBL4339404

N=C(CCC(=O)OC(=O)c1ccccc1[N+](=O)[O-])OC(=O)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CTSD P07339 1/20 0.47
ALDH1A1 P00352 4/20 0.45
KMT2A Q03164 3/20 0.44
NPC1 O15118 5/20 0.44
RAB9A P51151 5/20 0.44
SMN1; SMN2 Q16637 3/20 0.41
GAA P10253 2/20 0.41
NFKB1 P19838 1/20 0.41
NFKB2 Q00653 1/20 0.41
RELA Q04206 1/20 0.41
MAPT P10636 2/20 0.41
POLB P06746 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
MEN1 O00255 1/20 0.40
LMNA P02545 2/20 0.40
HTT P42858 2/20 0.40

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
SCHEMBL2363486 0.81 CTSD (0.44) CTSDALDH1A1KMT2ANPC1RAB9A
SCHEMBL27410518 0.81 CTSD (0.53) CTSDALDH1A1KMT2ANPC1RAB9A
SCHEMBL2289848 0.80 ALDH1A1 (0.61) CTSDALDH1A1KMT2ANPC1RAB9A
SCHEMBL9647951 0.77 ALDH1A1 (0.58) CTSDALDH1A1KMT2ANPC1RAB9A
SCHEMBL16871705 0.77 PTPN2 (0.41) ALDH1A1KMT2ANPC1MEN1
SCHEMBL17982463 0.76 CTSD (0.46) CTSDALDH1A1KMT2ANPC1RAB9A
SCHEMBL9647959 0.76 ALDH1A1 (0.56) CTSDALDH1A1KMT2ANPC1RAB9A
SCHEMBL9647969 0.76 ALDH1A1 (0.56) CTSDALDH1A1KMT2ANPC1RAB9A
SCHEMBL1706209 0.74 CTSD (0.56) CTSDALDH1A1KMT2ANPC1RAB9A
SCHEMBL6551442 0.73 ALDH1A1 (0.61) CTSDALDH1A1KMT2ANPC1RAB9A

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-3586134-B1 METHODS FOR GENERATING AND SCREENING COMPARTMENTALISED PEPTIDE LIBRARIES UNIV SOUTHAMPTON (GB) 2023-12-13 EP disclosed
US-20200049695-A1 METHODS FOR GENERATING AND SCREENING COMPARTMENTALISED PEPTIDE LIBRARIES UNIVERSITY OF SOUTHAMPTON (GB) 2020-02-13 US disclosed
WO-2018154021-A1 METHODS FOR GENERATING AND SCREENING COMPARTMENTALISED PEPTIDE LIBRARIES UNIVERSITY OF SOUTHAMPTON (GB) 2018-08-30 WO disclosed
WO-2012156744-A2 GEL BEADS IN MICROFLUIDIC DROPLETS CAMBRIDGE ENTERPRISE LIMITED (GB) 2012-11-22 WO disclosed
US-20090017562-A1 RAMAN-ACTIVE REAGENTS IOWA STATE UNIVERSITY RESEARCH FOUNDATION, INC. (US) 2009-01-15 US disclosed