SCHEMBL3333426

SCHEMBL3333426

COC(=O)c1nc(-c2c(F)cc(C#N)c(OC)c2F)cc(N)c1Cl

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KHK P50053 1/20 0.36
HPGD P15428 3/20 0.34
KDM4E B2RXH2 3/20 0.34
ALDH1A1 P00352 2/20 0.34
GAA P10253 1/20 0.34
SMN1; SMN2 Q16637 2/20 0.34
MAPT P10636 1/20 0.34
RXFP1 Q9HBX9 1/20 0.34
MAPK8 P45983 1/20 0.33
MAPK9 P45984 1/20 0.33
NQO2 P16083 2/20 0.32
S1PR3 Q99500 4/20 0.32
S1PR1 P21453 2/20 0.32
SLC22A12 Q96S37 1/20 0.32
CYP1A2 P05177 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2D6 P10635 1/20 0.31
CYP2C9 P11712 1/20 0.31
CYP2C19 P33261 1/20 0.31
LRRK2 Q5S007 1/20 0.31

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
SCHEMBL3836857 0.91 HPGD (0.35) KHKHPGDMAPK8MAPK9
SCHEMBL3333516 0.87 NQO2 (0.36) HPGDKDM4EALDH1A1GAASMN1; SMN2
SCHEMBL3330686 0.86 NQO2 (0.37) HPGDKDM4EALDH1A1GAASMN1; SMN2
SCHEMBL3330703 0.85 NQO2 (0.34) HPGDKDM4EALDH1A1GAASMN1; SMN2
SCHEMBL3326436 0.84 ALOX5AP (0.36) HPGDKDM4EALDH1A1GAASMN1; SMN2
SCHEMBL3329411 0.84 NQO2 (0.34) HPGDKDM4EALDH1A1GAASMN1; SMN2
SCHEMBL2470881 0.84 MAPK8 (0.36) KHKHPGDKDM4EALDH1A1GAA
SCHEMBL17797231 0.83 HPGD (0.34) KHKHPGDKDM4EALDH1A1GAA
SCHEMBL16096911 0.82 NQO2 (0.37) HPGDKDM4EALDH1A1GAASMN1; SMN2
SCHEMBL3327668 0.82 NQO2 (0.36) HPGDKDM4EALDH1A1GAASMN1; 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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8962523-B2 Herbicide/safener combination BAYER CROPSCIENCE AG (DE) 2015-02-24 US disclosed
US-20150051074-A1 HERBICIDE/SAFENER COMBINATION BAYER CROPSCIENCE AG (DE) 2015-02-19 US disclosed
US-20100137137-A1 HERBICIDE/SAFENER COMBINATION BAYER CROPSCIENCE AG (DE) 2010-06-03 US 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 (2 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-20100137137-A1 HERBICIDE/SAFENER COMBINATION DDT, CYP2W1, GAP43 KHK 2045/4885HPGD 1988/4885KDM4E 4579/4885
US-20150051074-A1 HERBICIDE/SAFENER COMBINATION DDT, CYP2W1, GAP43 KHK 2045/4885HPGD 1988/4885KDM4E 4579/4885

“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.