SCHEMBL21787313

SCHEMBL21787313

C=CC(=O)N1CCC2(CC1)CN(CC(C)C)C2

nearest known ligand 0.54

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CYP2D6 P10635 12/20 0.54
TSHR P16473 4/20 0.52
USP2 O75604 7/20 0.51
CYP1A2 P05177 5/20 0.51
CYP2C9 P11712 3/20 0.51
HIF1A Q16665 2/20 0.51
CYP2C19 P33261 1/20 0.51
HSD17B10 Q99714 1/20 0.49
CYP3A4 P08684 9/20 0.44
PIK3CD O00329 1/20 0.44
ALDH1A1 P00352 2/20 0.43
ALOX15 P16050 1/20 0.43

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
SCHEMBL23328300 0.83 CYP2D6 (0.39) CYP2D6TSHRUSP2CYP1A2CYP2C9
SCHEMBL22794820 0.81 PIK3CD (0.62) CYP2D6TSHRUSP2CYP1A2CYP2C9
SCHEMBL29088302 0.81 TSHR (0.60) CYP2D6TSHRUSP2CYP1A2CYP2C9
SCHEMBL23696325 0.80 CYP2D6 (0.58) CYP2D6TSHRUSP2CYP1A2CYP2C9
SCHEMBL25928035 0.78 CYP2D6 (0.57) CYP2D6TSHRUSP2CYP1A2CYP2C9
SCHEMBL22849040 0.78 GPR183 (0.40) CYP2D6USP2CYP2C19
SCHEMBL23945317 0.77 CYP2D6 (0.56) CYP2D6TSHRUSP2CYP1A2CYP2C9
SCHEMBL23945973 0.76 CYP2D6 (0.54) CYP2D6TSHRUSP2CYP1A2CYP2C9
SCHEMBL22848880 0.76 CYP2D6 (0.54) CYP2D6TSHRUSP2CYP1A2CYP2C9
SCHEMBL25603399 0.76 CYP2D6 (0.54) CYP2D6TSHRUSP2CYP1A2CYP2C9

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-11149032-B2 Inhibitors of mutant isocitrate dehydrogenases and compositions and methods thereof ISOCURE BIOSCIENCES INC. (US) 2021-10-19 US disclosed
US-20200071309-A1 INHIBITORS OF MUTANT ISOCITRATE DEHYDROGENASES AND COMPOSITIONS AND METHODS THEREOF ISOCURE BIOSCIENCES INC (US) 2020-03-05 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-11149032-B2 Inhibitors of mutant isocitrate dehydrogenases and compositions and methods thereof IDH1, IDH2, IDH3A CYP2D6 1138/4885TSHR 4834/4885USP2 1440/4885
US-20200071309-A1 INHIBITORS OF MUTANT ISOCITRATE DEHYDROGENASES AND COMPOSITIONS AND METHODS THEREOF IDH1, IDH2, IDH3A CYP2D6 1138/4885TSHR 4834/4885USP2 1440/4885

“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.