SCHEMBL684046

SCHEMBL684046

CC(=O)Oc1ccccc1C(=O)n1cnc2c1c(=O)n(C)c(=O)n2C

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 5/20 0.47
ALOX15 P16050 1/20 0.47
TP53 P04637 1/20 0.46
RXFP1 Q9HBX9 3/20 0.45
ALDH1A1 P00352 3/20 0.45
LMNA P02545 2/20 0.45
TSHR P16473 3/20 0.44
PIK3CD O00329 1/20 0.44
POLB P06746 1/20 0.44
ADORA3 P0DMS8 1/20 0.44
CNR1 P21554 1/20 0.44
ACHE P22303 1/20 0.44
ADORA2A P29274 1/20 0.44
ADORA1 P30542 1/20 0.44
NTSR1 P30989 1/20 0.44
MC3R P41968 1/20 0.44
NOTUM Q6P988 1/20 0.44
SIRT3 Q9NTG7 1/20 0.44
GDA Q9Y2T3 1/20 0.44
NR2E1 Q9Y466 1/20 0.44

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
Caffeine SCHEMBL18152858 0.83 ADORA2B (0.56) ADORA2BALOX15TP53RXFP1ALDH1A1
SCHEMBL684044 0.82 ADORA2B (0.49) ADORA2BALOX15RXFP1ALDH1A1LMNA
Caffeine SCHEMBL10345108 0.79 ADORA2B (0.50) ADORA2BALOX15TP53RXFP1ALDH1A1
SCHEMBL684090 0.78 ADORA2B (0.54) ADORA2BRXFP1ALDH1A1LMNATSHR
SCHEMBL11702624 0.76 ADORA2B (0.57) ADORA2BTP53RXFP1ALDH1A1LMNA
Etamiphyllin SCHEMBL10386653 0.76 ADORA2B (0.52) ADORA2BALOX15TP53RXFP1ALDH1A1
Benorilate SCHEMBL17558524 0.74 HSD17B10 (0.46) ADORA2BALOX15TP53RXFP1ALDH1A1
SCHEMBL684042 0.74 ADORA2B (0.51) ADORA2BTP53RXFP1ALDH1A1LMNA
SCHEMBL5471122 0.74 ADORA2B (0.62) ADORA2BRXFP1LMNAPIK3CDPOLB
Caffeine SCHEMBL4063268 0.74 RXFP1 (0.44) ADORA2BALOX15TP53RXFP1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-3935196-A Useful pro-drug forms of theophylline INTERX RESEARCH CORPORATION (US) 1976-01-27 US claimed
US-20110269717-A1 NEUROGENESIS BY MODULATING ANGIOTENSIN BRAINCELLS INC. (US) 2011-11-03 US disclosed
US-4002756-A Useful pro-drug forms of theophylline INTERX RESEARCH CORPORATION (US) 1977-01-11 US disclosed
US-4000132-A REACTION WITH CARBOXYLIC ACID, PHOSGENE, OR THIONYL CHLORIDE INTERX RESEARCH CORPORATION (US) 1976-12-28 US disclosed
US-3935196-A Useful pro-drug forms of theophylline INTERX RESEARCH CORPORATION (US) 1976-01-27 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-20110269717-A1 NEUROGENESIS BY MODULATING ANGIOTENSIN NGF, DCX, BDNF ADORA2B 786/4885ALOX15 1046/4885TP53 4370/4885

“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.