SCHEMBL21888959

SCHEMBL21888959

COc1cc(-n2ccc(C(C)(C)C)n2)ccn1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ELOVL1 Q9BW60 1/20 0.42
NR1H2 P55055 3/20 0.41
NR1H3 Q13133 3/20 0.41
CYP2C9 P11712 2/20 0.41
CYP2D6 P10635 1/20 0.41
OPRM1 P35372 1/20 0.39
CACNA2D1 P54289 1/20 0.39
GABRA1 P14867 1/20 0.38
GABRG2 P18507 1/20 0.38
GABRB3 P28472 1/20 0.38
LOX P28300 1/20 0.37
LOXL2 Q9Y4K0 1/20 0.37
MAT2A P31153 1/20 0.37
IRAK4 Q9NWZ3 1/20 0.35
CYP17A1 P05093 3/20 0.33
SMARCA2 P51531 1/20 0.32
SMARCA4 P51532 1/20 0.32
NPC1 O15118 1/20 0.32
MAPT P10636 1/20 0.32
CHRM2 P08172 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
SCHEMBL15935032 0.80 ELOVL1 (0.44) ELOVL1NR1H2NR1H3CYP2C9CYP2D6
SCHEMBL20242011 0.79 ELOVL1 (0.43) ELOVL1NR1H2NR1H3CYP2C9CYP2D6
SCHEMBL21819133 0.79 ELOVL1 (0.38) ELOVL1GABRA1GABRG2GABRB3NPC1
SCHEMBL15825472 0.79 ELOVL1 (0.43) ELOVL1NR1H2NR1H3CYP2C9CYP2D6
SCHEMBL30627857 0.79 ELOVL1 (0.38) ELOVL1GABRA1GABRG2GABRB3NPC1
SCHEMBL21888963 0.78 IRAK4 (0.39) GABRA1GABRG2GABRB3IRAK4NPC1
SCHEMBL15925373 0.78 CHRNB2 (0.40) OPRM1IRAK4NPC1MAPT
SCHEMBL16910948 0.77 NPC1 (0.37) NPC1MAPT
SCHEMBL27013408 0.76 NOTUM (0.53) NPC1MAPTNOTUM
SCHEMBL21888960 0.75 IRAK4 (0.36) IRAK4NPC1MAPTNOTUMRXRA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200115388-A1 IRAK4 MODULATORS GENENTECH, INC. (US) 2020-04-16 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-20200115388-A1 IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 ELOVL1 2897/4885NR1H2 476/4885NR1H3 533/4885

“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.