SCHEMBL2013788

SCHEMBL2013788

COC(=O)c1cc(Cl)c(I)c([N+](=O)[O-])c1O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
COMT P21964 1/20 0.44
TDP1 Q9NUW8 1/20 0.40
GAA P10253 2/20 0.39
MEN1 O00255 3/20 0.39
KMT2A Q03164 3/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
LMNA P02545 3/20 0.38
KDM4E B2RXH2 1/20 0.37
SIRT6 Q8N6T7 1/20 0.37
HTT P42858 1/20 0.37
PDGFRB P09619 1/20 0.36
FGFR1 P11362 1/20 0.36
PDGFRA P16234 1/20 0.36
FLT1 P17948 1/20 0.36
FGFR3 P22607 1/20 0.36
KDR P35968 1/20 0.36
G6PD P11413 1/20 0.36
CRHBP P24387 1/20 0.36
CRHR2 Q13324 1/20 0.36
TNF P01375 1/20 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
SCHEMBL7412641 0.85 COMT (0.49) COMTTDP1GAAMEN1KMT2A
SCHEMBL7419544 0.83 COMT (0.43) COMTTDP1GAAMEN1KMT2A
SCHEMBL7407394 0.83 GAA (0.46) COMTTDP1GAAMEN1KMT2A
SCHEMBL12468150 0.83 COMT (0.44) COMTTDP1GAAMEN1KMT2A
SCHEMBL7408672 0.82 COMT (0.43) COMTTDP1GAAMEN1KMT2A
SCHEMBL12525557 0.81 COMT (0.43) COMTTDP1GAAMEN1KMT2A
SCHEMBL7407600 0.80 COMT (0.42) COMTTDP1GAAMEN1KMT2A
SCHEMBL2016162 0.80 COMT (0.44) COMTTDP1GAAMEN1KMT2A
SCHEMBL2963423 0.78 SMN1; SMN2 (0.45) COMTTDP1GAAMEN1KMT2A
SCHEMBL15621451 0.77 GAA (0.44) TDP1GAAMEN1KMT2ASMN1; SMN2

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
US-8680108-B2 Substituted fused aryl and heteroaryl derivatives as PI3K inhibitors INCYTE CORPORATION (US) 2014-03-25 US disclosed
US-8680108-B2 Substituted fused aryl and heteroaryl derivatives as PI3K inhibitors INCYTE CORPORATION (US) 2014-03-25 US disclosed
US-20110183985-A1 SUBSTITUTED FUSED ARYL AND HETEROARYL DERIVATIVES AS PI3K INHIBITORS INCYTE CORPORATION 2011-07-28 US disclosed
US-20110183985-A1 SUBSTITUTED FUSED ARYL AND HETEROARYL DERIVATIVES AS PI3K INHIBITORS INCYTE CORPORATION 2011-07-28 US disclosed
WO-2011075630-A1 SUBSTITUTED FUSED ARYL AND HETEROARYL DERIVATIVES AS PI3K INHIBITORS INCYTE CORPORATION (US) 2011-06-23 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20110183985-A1 SUBSTITUTED FUSED ARYL AND HETEROARYL DERIVATIVES AS PI3K INHIBITORS PIK3R1, PIK3R3, PIK3R2 COMT 2190/4885TDP1 2910/4885GAA 2137/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.