SCHEMBL20002045

SCHEMBL20002045

CCCC[n+]1c(C(=O)OC)n(C)c2ccccc21

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 1/20 0.44
KDM4E B2RXH2 5/20 0.42
MAPK1 P28482 3/20 0.42
NPSR1 Q6W5P4 2/20 0.42
CNR1 P21554 1/20 0.40
ATM Q13315 2/20 0.39
MEN1 O00255 1/20 0.39
NPC1 O15118 1/20 0.39
KMT2A Q03164 1/20 0.39
CA12 O43570 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA9 Q16790 1/20 0.39
NR4A2 P43354 2/20 0.37
EGFR P00533 2/20 0.36
SRC P12931 1/20 0.36
PTGER4 P35408 1/20 0.36
ALDH1A1 P00352 4/20 0.36
GAA P10253 3/20 0.36
TP53 P04637 2/20 0.36

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
SCHEMBL12604823 0.85 PTPN1 (0.47) PTPN1KDM4ENPSR1ATMMEN1
SCHEMBL20002044 0.84 PTPN1 (0.46) PTPN1KDM4ENPSR1ATMMEN1
SCHEMBL21049581 0.79 PTPN1 (0.41) PTPN1KDM4EMAPK1NPSR1ATM
SCHEMBL21049548 0.79 PTPN1 (0.41) PTPN1KDM4EMAPK1NPSR1ATM
SCHEMBL21049569 0.79 PTPN1 (0.41) PTPN1KDM4EMAPK1NPSR1ATM
SCHEMBL22189081 0.79 PTPN1 (0.41) PTPN1KDM4EMAPK1NPSR1ATM
SCHEMBL15157507 0.74 PTPN1 (0.56) PTPN1KDM4EMAPK1NPSR1ATM
SCHEMBL22189077 0.74 PTPN1 (0.44) PTPN1KDM4ENPSR1ATMMEN1
Iodide SCHEMBL5143882 0.73 PTPN1 (0.58) PTPN1KDM4EMAPK1NPSR1ATM
SCHEMBL22189012 0.69 NPSR1 (0.43) PTPN1KDM4EMAPK1NPSR1CNR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2392606-B1 PREPARATION METHOD OF POLYLACTIC ACID BY CATALYSIS OF CARBENE DERIVATIVES NANJING UNIVERSITY OF TECHNOLOGY (CN) 2018-03-28 EP disclosed