SCHEMBL3917633

SCHEMBL3917633

CC#CCn1c(Br)nc2c1c(=O)n(Cc1ccc3ncccc3n1)c(=O)n2C

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DPP4 P27487 13/20 0.54
FAP Q12884 8/20 0.54
GAA P10253 1/20 0.42
RAB9A P51151 1/20 0.42
LMNA P02545 2/20 0.41
TSHR P16473 2/20 0.41
NPSR1 Q6W5P4 1/20 0.41
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
POU2F2 P09086 1/20 0.40
ADORA3 P0DMS8 1/20 0.40
CHRM1 P11229 1/20 0.40
POU2F1 P14859 1/20 0.40
CHRM3 P20309 1/20 0.40
HRH2 P25021 1/20 0.40
MC4R P32245 1/20 0.40
DPP8 Q6V1X1 1/20 0.40

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
SCHEMBL3975290 0.83 DPP4 (0.50) DPP4FAPRAB9ALMNATSHR
SCHEMBL3919833 0.83 DPP4 (0.80) DPP4FAPDPP9
SCHEMBL8273233 0.83 DPP4 (0.51) DPP4FAPPOU2F2ADORA3CHRM1
SCHEMBL637987 0.82 DPP4 (0.64) DPP4FAPRAB9ALMNATSHR
SCHEMBL8273228 0.81 DPP4 (0.48) DPP4FAPPOU2F2ADORA3CHRM1
SCHEMBL4468648 0.81 DPP4 (0.48) DPP4FAPPOU2F2ADORA3CHRM1
SCHEMBL4476399 0.81 DPP4 (0.48) DPP4FAPPOU2F2ADORA3CHRM1
SCHEMBL8268286 0.81 DPP4 (0.49) DPP4FAPGAARAB9ALMNA
SCHEMBL3920679 0.80 DPP4 (0.76) DPP4FAPDPP9
SCHEMBL5358909 0.79 DPP4 (0.43) DPP4FAPCYP3A4CHRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7550455-B2 8-(piperazin-1yl)- and 8-([1,4]diazepan-1yl)-xanthines, the preparation thereof and their use as pharmaceutical composition BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-06-23 US disclosed
US-7495002-B2 3-methyl-7-butinyl-xanthines, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-02-24 US disclosed
US-20060079541-A1 3-methyl-7-butinyl-xanthines, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-04-13 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-20060079541-A1 3-methyl-7-butinyl-xanthines, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP7, DPP3 DPP4 1/4885FAP 110/4885GAA 351/4885

“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.