SCHEMBL21452404

SCHEMBL21452404

COc1cccc(C2(NC(=O)OC(C)(C)C)CC(C)CCC2=O)c1

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
ADAM17 P78536 1/20 0.40
GRIN2B Q13224 4/20 0.38
EPHX2 P34913 1/20 0.38
SMN1; SMN2 Q16637 2/20 0.37
POLB P06746 1/20 0.37
ALDH1A1 P00352 1/20 0.37
CACNA1B Q00975 1/20 0.37
KDM1A O60341 1/20 0.37
CRHBP P24387 1/20 0.37
CRHR2 Q13324 1/20 0.37
CXCR2 P25025 1/20 0.37
FAAH O00519 1/20 0.36
CNR2 P34972 1/20 0.36
SIGMAR1 Q99720 2/20 0.36
CCKBR P32239 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
SCHEMBL21452373 0.88 CCR2 (0.38) MEN1KMT2AEPHX2ALDH1A1CCKBR
SCHEMBL21452401 0.83 GRIN1 (0.43) MEN1KMT2AADAM17GRIN2BSMN1; SMN2
SCHEMBL23003282 0.81 RORC (0.41)
SCHEMBL21452126 0.81 RORC (0.41)
SCHEMBL21452133 0.80 SLC6A4 (0.41) MEN1KMT2AADAM17SMN1; SMN2ALDH1A1
SCHEMBL23001555 0.79 PDE2A (0.39) POLBALDH1A1
SCHEMBL21452417 0.79 PDE2A (0.39) POLBALDH1A1
SCHEMBL23490827 0.79 SLC6A4 (0.40) MEN1KMT2AADAM17SMN1; SMN2ALDH1A1
SCHEMBL21452464 0.77 DPP8 (0.35) MEN1KMT2A
SCHEMBL21452403 0.74 KDM1A (0.46) MEN1KMT2AADAM17GRIN2BALDH1A1

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
WO-2019192602-A1 AROMATIC COMPOUND AND PREPARATION METHOD THEREFOR AND USE THEREOF 上海键合医药科技有限公司 2019-10-10 WO disclosed
US-20160185778-A1 DERIVATIVES AND METHODS OF TREATING HEPATITIS B INFECTIONS NOVIRA THERAPEUTICS, INC. 2016-06-30 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 (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-20160185778-A1 DERIVATIVES AND METHODS OF TREATING HEPATITIS B INFECTIONS HAVCR2, PYGL, HCCS MEN1 4414/4885KMT2A 4148/4885ADAM17 2200/4885

“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.