SCHEMBL6928643

SCHEMBL6928643

COc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OCCN(C)C

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MCHR1 Q99705 5/20 0.65
ALOX5 P09917 1/20 0.60
MAPT P10636 6/20 0.58
SETD7 Q8WTS6 1/20 0.57
KMT2A Q03164 5/20 0.56
MEN1 O00255 4/20 0.56
ALDH1A1 P00352 4/20 0.56
HTR1D P28221 2/20 0.56
HTR1B P28222 2/20 0.56
HTR2A P28223 2/20 0.56
TP53 P04637 2/20 0.56
KDM4E B2RXH2 1/20 0.56
CYP1A2 P05177 1/20 0.56
CYP3A4 P08684 1/20 0.56
CYP2D6 P10635 1/20 0.56
HPGD P15428 1/20 0.56
ALOX15 P16050 1/20 0.56
MAPK1 P28482 1/20 0.56
HSD17B10 Q99714 1/20 0.56
TDP1 Q9NUW8 1/20 0.56

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
SCHEMBL6927024 0.90 MCHR1 (0.66) MCHR1ALOX5MAPTSETD7KMT2A
SCHEMBL6922588 0.89 MCHR1 (0.67) MCHR1ALOX5MAPTSETD7KMT2A
SCHEMBL6927364 0.89 MCHR1 (0.70) MCHR1ALOX5MAPTSETD7KMT2A
SCHEMBL6922320 0.83 MCHR1 (0.77) MCHR1MAPTKMT2AMEN1ALDH1A1
SCHEMBL6922221 0.83 MCHR1 (0.77) MCHR1MAPTKMT2AMEN1ALDH1A1
SCHEMBL6926179 0.83 MCHR1 (0.77) MCHR1MAPTKMT2AMEN1ALDH1A1
SCHEMBL6928640 0.83 MCHR1 (0.92) MCHR1MAPTKMT2AMEN1ALDH1A1
SCHEMBL6920493 0.82 MCHR1 (0.76) MCHR1MAPTKMT2AMEN1ALDH1A1
SCHEMBL6603827 0.81 MEN1 (0.58) MCHR1MAPTKMT2AMEN1ALDH1A1
SCHEMBL1219905 0.81 CHRNB2 (0.58) MAPTALDH1A1HTR2AKDM4ECYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6515027-B1 Ligands, agonists or antagonists, of the CC chemokine receptor CC-CKR5 SMITHKLINE BEECHAM CORP. 2003-02-04 US claimed
JP-2002511879-A 2002-04-16 JP claimed
EP-1001766-A4 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORP (US) 2001-04-04 EP claimed
EP-1001766-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2000-05-24 EP claimed
WO-1999001127-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 1999-01-14 WO claimed
EP-4143235-A1 METHODS AND COMPOSITIONS FOR TREATING CYTOKINE STORM INFECTIONS, INCLUDING COVID-19, BY INHIBITING CCR5/CCL5 INTERACTION IncellDx, Inc. (US) 2023-03-08 EP disclosed
WO-2021222069-A1 METHODS AND COMPOSITIONS FOR TREATING CYTOKINE STORM INFECTIONS, INCLUDING COVID-19, BY INHIBITING CCR5/CCL5 INTERACTION INCELLDX, INC. (US) 2021-11-04 WO disclosed
US-6515027-B1 Ligands, agonists or antagonists, of the CC chemokine receptor CC-CKR5 SMITHKLINE BEECHAM CORP. 2003-02-04 US disclosed
EP-1001766-A4 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORP (US) 2001-04-04 EP disclosed
EP-1001766-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2000-05-24 EP disclosed
WO-1999001127-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 1999-01-14 WO disclosed