SCHEMBL6179002

SCHEMBL6179002

C=CCc1cc([N+](=O)[O-])c(C(=O)OC)[nH]1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.42
POLB P06746 1/20 0.42
VCAM1 P19320 1/20 0.39
XDH P47989 2/20 0.39
PDGFRB P09619 1/20 0.38
FGFR1 P11362 1/20 0.38
PDGFRA P16234 1/20 0.38
FLT1 P17948 1/20 0.38
FGFR3 P22607 1/20 0.38
KDR P35968 1/20 0.38
CYP2C19 P33261 2/20 0.38
KMT2A Q03164 2/20 0.36
GABRA1 P14867 1/20 0.36
GABRB2 P47870 1/20 0.36
HCAR3 P49019 1/20 0.35
ERN1 O75460 1/20 0.35
PIM3 Q86V86 1/20 0.35
KDM4E B2RXH2 3/20 0.34
ALDH1A1 P00352 2/20 0.34
MAPT P10636 2/20 0.34

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
SCHEMBL6167530 0.84 TDP1 (0.37) TDP1POLBXDHKMT2AGABRA1
SCHEMBL3262597 0.83 HCAR3 (0.41) TDP1POLBKMT2AHCAR3ALDH1A1
SCHEMBL7813278 0.80 SMN1; SMN2 (0.41) TDP1VCAM1XDHPDGFRBFGFR1
SCHEMBL6181801 0.77 GAA (0.37) TDP1POLBKMT2AKDM4EALDH1A1
SCHEMBL3220272 0.71 MAPK14 (0.47) VCAM1XDHPDGFRBFGFR1PDGFRA
SCHEMBL7842581 0.70 LMNA (0.40) TDP1POLBXDHCYP2C19KMT2A
SCHEMBL6178084 0.69 TDP1 (0.41) TDP1POLBVCAM1XDHPDGFRB
SCHEMBL1803625 0.68 SMN1; SMN2 (0.45) TDP1POLBCYP2C19KMT2AGABRA1
SCHEMBL16401163 0.68 ALDH1A1 (0.54) TDP1POLBKMT2AKDM4EALDH1A1
SCHEMBL28192847 0.68 KDM4C (0.41) TDP1POLBXDHCYP2C19KMT2A

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-1163236-B1 AROMATIC HETEROCYCLIC COMPOUNDS AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM PHARMA (US) 2005-11-09 EP disclosed
US-6476023-B1 Aromatic heterocyclic compounds as anti-inflammatory agents BOEHRINGEN INGELHEIM PHARMACEUTICALS, INC. 2002-11-05 US disclosed
EP-1163236-A1 AROMATIC HETEROCYCLIC COMPOUNDS AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2001-12-19 EP disclosed
US-6297381-B1 INHIBIT THE RELEASE OF INFLAMMATORY CYTOKINES SUCH AS INTERLEUKIN-1 AND TUMOR NECROSIS FACTOR, UREAS OR THIOUREAS SUBSTITUTED BY A PYRROLE OR THIOPHENE BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2001-10-02 US disclosed
WO-2000055152-A1 AROMATIC HETEROCYCLIC COMPOUNDS AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2000-09-21 WO disclosed