SCHEMBL5437328

SCHEMBL5437328

CC(C)n1c(=O)c2[nH]c(C3CCCC3)nc2n(C(C)C)c1=O

nearest known ligand 0.62

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 5/20 0.62
ADORA2B P29275 5/20 0.62
ADORA3 P0DMS8 3/20 0.62
LMNA P02545 2/20 0.62
CYP1A2 P05177 2/20 0.62
PMP22 Q01453 2/20 0.62
CYP3A4 P08684 1/20 0.62
NFKB1 P19838 1/20 0.62
MAPK1 P28482 1/20 0.62
SMN1; SMN2 Q16637 1/20 0.62
ADORA1 P30542 4/20 0.58
MEN1 O00255 1/20 0.56
GMNN O75496 1/20 0.56
TSHR P16473 1/20 0.56
KMT2A Q03164 1/20 0.56
HIF1A Q16665 1/20 0.56

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
8-Cyclopentyltheophylline SCHEMBL431907 0.77 ADORA2A (1.00) ADORA2AADORA2BADORA3LMNACYP1A2
8-Cyclopentyltheophylline SCHEMBL13397811 0.77 ADORA2A (1.00) ADORA2AADORA2BADORA3LMNACYP1A2
SCHEMBL515967 0.75 ADORA2A (1.00) ADORA2AADORA2BADORA3LMNACYP1A2
1,3-Dipropyl-8-Cyclopentylxanthine [Dpcpx] SCHEMBL382422 0.72 ADORA1 (1.00) ADORA2AADORA2BADORA3LMNACYP1A2
SCHEMBL9262515 0.71 ADORA2A (0.74) ADORA2AADORA2BADORA3LMNACYP1A2
SCHEMBL4623484 0.71 ADORA1 (1.00) ADORA2AADORA2BADORA3LMNACYP1A2
SCHEMBL8579136 0.71 ADORA1 (0.66) ADORA2AADORA2BADORA3LMNACYP1A2
SCHEMBL8579486 0.71 ADORA1 (0.82) ADORA2AADORA2BADORA3LMNACYP1A2
SCHEMBL14903087 0.70 ADORA1 (0.85) ADORA2AADORA2BADORA3LMNACYP1A2
SCHEMBL8356923 0.70 ADORA1 (0.85) ADORA2AADORA2BADORA3LMNACYP1A2

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-20070059269-A1 Administration of 8-hexadecene-1,16-dicarboxylic acid for promoting cohesion of the epidermal horny layer L'OREAL (FR) 2007-03-15 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-20070059269-A1 Administration of 8-hexadecene-1,16-dicarboxylic acid for promoting cohesion of the epidermal horny layer DSG1, CUTA, DSC1 ADORA2A 4168/4885ADORA2B 4407/4885ADORA3 4055/4885

“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.