SCHEMBL16245262

SCHEMBL16245262

C[C@@H](Oc1cccc2nc(N)nc(N)c12)c1c(I)ccc2ccccc12

nearest known ligand 0.55

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
DHFR P00374 10/20 0.55
DCPS Q96C86 11/20 0.53
KCNH2 Q12809 1/20 0.47
CSNK1A1 P48729 1/20 0.39
CSNK1D P48730 1/20 0.39
PRKCD Q05655 1/20 0.39
PAK1 Q13153 1/20 0.39
CAMK2B Q13554 1/20 0.39
CAMK2G Q13555 1/20 0.39
CAMK2D Q13557 1/20 0.39
TAOK1 Q7L7X3 1/20 0.39

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
SCHEMBL16245272 1.00 DHFR (0.55) DHFRDCPSKCNH2CSNK1A1CSNK1D
SCHEMBL14123376 0.85 DHFR (0.54) DHFRDCPSKCNH2CSNK1A1CSNK1D
SCHEMBL1154661 0.83 DHFR (0.59) DHFRDCPSKCNH2CSNK1A1CSNK1D
SCHEMBL1155046 0.83 DHFR (0.59) DHFRDCPSKCNH2CSNK1A1CSNK1D
SCHEMBL1154672 0.83 DHFR (0.59) DHFRDCPSKCNH2CSNK1A1CSNK1D
SCHEMBL14123319 0.81 DHFR (0.59) DHFRDCPSKCNH2CSNK1A1CSNK1D
SCHEMBL14123413 0.81 DHFR (0.59) DHFRDCPSKCNH2CSNK1A1CSNK1D
SCHEMBL1154559 0.78 DHFR (0.61) DHFRDCPSKCNH2
SCHEMBL1155243 0.78 DHFR (0.75) DHFRDCPSKCNH2CSNK1A1CSNK1D
SCHEMBL1154543 0.78 DHFR (0.75) DHFRDCPSKCNH2CSNK1A1CSNK1D

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
US-20140349938-A1 METHODS OF DIAGNOSING AND TREATING AMYOTROPHIC LATERAL SCLEROSIS PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2014-11-27 US disclosed