SCHEMBL21720871

SCHEMBL21720871

CC(C)(C)n1nc(C(F)(F)F)cc1Cl

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 5/20 0.37
PTGS1 P23219 4/20 0.37
KDM4E B2RXH2 1/20 0.35
LMNA P02545 1/20 0.35
TGFBR1 P36897 1/20 0.34
RXRA P19793 3/20 0.34
NR1H2 P55055 3/20 0.34
NR1H3 Q13133 3/20 0.34
KMT2A Q03164 1/20 0.34
GRIN1 Q05586 4/20 0.33
GRIN2A Q12879 4/20 0.33
CYP1A2 P05177 1/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2C9 P11712 1/20 0.33
TSHR P16473 1/20 0.33
CYP2C19 P33261 1/20 0.33
THPO P40225 1/20 0.33
BLM P54132 1/20 0.33
PMP22 Q01453 1/20 0.33
HIF1A Q16665 1/20 0.33

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
SCHEMBL13698759 0.78 KDM4E (0.38) PTGS2PTGS1KDM4ELMNATGFBR1
SCHEMBL21721086 0.78 KDM4E (0.36) PTGS2PTGS1KDM4ELMNATGFBR1
SCHEMBL9892426 0.78 KDM4E (0.40) KDM4ELMNATGFBR1KMT2ACYP1A2
SCHEMBL21719833 0.77 RET (0.31)
SCHEMBL21720880 0.76 KDM4E (0.35) PTGS2PTGS1KDM4ELMNATGFBR1
SCHEMBL17045543 0.76 HSP90AA1 (0.37) PTGS2PTGS1KDM4ELMNATGFBR1
SCHEMBL13698758 0.76 KDM4E (0.35) PTGS2PTGS1KDM4ELMNATGFBR1
SCHEMBL940746 0.76 TGFBR1 (0.37) PTGS2PTGS1KDM4ELMNATGFBR1
SCHEMBL946905 0.75 KMT2A (0.45) PTGS2PTGS1KDM4ELMNAKMT2A
SCHEMBL3383824 0.74 KDM4E (0.47) PTGS2PTGS1KDM4ETGFBR1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11178870-B2 Pyridone compounds and agricultural and horticultural fungicides containing the same as active ingredients MITSUI CHEMICALS AGRO, INC. (JP) 2021-11-23 US disclosed
US-20200045968-A1 PYRIDONE COMPOUNDS AND AGRICULTURAL AND HORTICULTURAL FUNGICIDES CONTAINING THE SAME AS ACTIVE INGREDIENTS MITSUI CHEMICALS AGRO, INC. (JP) 2020-02-13 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-11178870-B2 Pyridone compounds and agricultural and horticultural fungicides containing the same as active ingredients PNPO, CYP4X1, PDXK PTGS2 1052/4885PTGS1 499/4885KDM4E 595/4885
US-20200045968-A1 PYRIDONE COMPOUNDS AND AGRICULTURAL AND HORTICULTURAL FUNGICIDES CONTAINING THE SAME AS ACTIVE INGREDIENTS PNPO, CYP4X1, PDXK PTGS2 1052/4885PTGS1 499/4885KDM4E 595/4885

“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.