SCHEMBL9108657

SCHEMBL9108657

C1=CNCC1.C1=CNCC1.C1=CNCC1.C1=CNCC1.CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-].CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-].CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-].CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]

nearest known ligand 0.71

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CCR6 P51684 4/20 0.71
MAPT P10636 6/20 0.37
ALDH1A1 P00352 3/20 0.37
HPGD P15428 2/20 0.37
NPSR1 Q6W5P4 2/20 0.37
HSP90AA1 P07900 2/20 0.37
PKM P14618 2/20 0.37
HTT P42858 2/20 0.37
NLRP1 Q9C000 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
HPN P05981 1/20 0.35
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
LMNA P02545 1/20 0.32
GAA P10253 1/20 0.31
MAPK1 P28482 1/20 0.31
POLB P06746 1/20 0.30

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
SCHEMBL25445 0.84 CCR6 (1.00) CCR6MAPTALDH1A1HPGDNPSR1
SCHEMBL5577178 0.67 CCR6 (0.66) CCR6MAPTALDH1A1HPGDNPSR1
SCHEMBL4954431 0.66 CCR6 (0.63) CCR6MAPTALDH1A1HPGDNPSR1
SCHEMBL28192920 0.65 CCR6 (0.61) CCR6MAPTALDH1A1HPGDNPSR1
SCHEMBL28262952 0.63 CCR6 (0.59) CCR6MAPTALDH1A1HPGDNPSR1
SCHEMBL10664728 0.62 CCR6 (0.64) CCR6MAPTALDH1A1HPGDNPSR1
SCHEMBL29510540 0.62 CCR6 (0.68) CCR6MAPTALDH1A1HPGDNPSR1
SCHEMBL11646163 0.62 CCR6 (0.68) CCR6MAPTALDH1A1HPGDNPSR1
SCHEMBL11514139 0.61 GPR35 (0.57) CCR6MAPTALDH1A1HPGDNPSR1
SCHEMBL20240381 0.61 KMT2A (0.67) CCR6MAPTALDH1A1HPGDNPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0527186-A4 UNIV ILLINOIS (US) 1995-01-18 EP disclosed
EP-0527186-A1 PHOTODYNAMIC PLANT DEFOLIANTS AND CHLOROPHYLL BIOSYNTHESIS MODULATORS The Board of Trustees for the University of Illinois (US) 1993-02-17 EP disclosed
WO-1991016820-A1 PHOTODYNAMIC PLANT DEFOLIANTS AND CHLOROPHYLL BIOSYNTHESIS MODULATORS THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 1991-11-14 WO disclosed