SCHEMBL5564773

SCHEMBL5564773

COc1cc(C(C)C)c(Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1SC

nearest known ligand 0.79

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
P2RX3 P56373 9/20 0.79
P2RX2 Q9UBL9 9/20 0.79
CDK2 P24941 11/20 0.52
CDK1 P06493 10/20 0.52
CDK4 P11802 10/20 0.52
CCND1 P24385 10/20 0.52
CASK O14936 1/20 0.48
ROCK2 O75116 1/20 0.48
CDKL5 O76039 1/20 0.48
STK10 O94804 1/20 0.48
CDK14 O94921 1/20 0.48
ABL1 P00519 1/20 0.48
EGFR P00533 1/20 0.48
MAK P20794 1/20 0.48
CDK11B P21127 1/20 0.48
TTK P33981 1/20 0.48
CLK1 P49759 1/20 0.48
CLK2 P49760 1/20 0.48
CLK3 P49761 1/20 0.48
GSK3A P49840 1/20 0.48

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
SCHEMBL30215772 0.88 P2RX3 (0.81) P2RX3P2RX2CDK2CDK1CDK4
SCHEMBL2245909 0.88 P2RX3 (0.81) P2RX3P2RX2CDK2CDK1CDK4
SCHEMBL30215859 0.88 P2RX3 (0.81) P2RX3P2RX2CDK2CDK1CDK4
SCHEMBL1494073 0.88 P2RX3 (0.81) P2RX3P2RX2CDK2CDK1CDK4
SCHEMBL13840773 0.86 P2RX3 (0.78) P2RX3P2RX2CDK2CDK1CDK4
SCHEMBL5569085 0.85 P2RX3 (0.77) P2RX3P2RX2
SCHEMBL13842548 0.84 P2RX3 (0.75) P2RX3P2RX2CDK2CDK1CDK4
SCHEMBL1494018 0.80 P2RX3 (0.70) P2RX3P2RX2
SCHEMBL18084465 0.80 P2RX3 (0.68) P2RX3P2RX2CDK1
SCHEMBL19364011 0.79 P2RX3 (0.73) P2RX3P2RX2

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-20120122859-A1 METHODS OF USING DIAMINOPYRIMIDINE AS P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES ROCHE PALO ALTO LLC. 2012-05-17 US disclosed
US-20110077242-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS ROCHE PALO ALTO LLC 2011-03-31 US disclosed
US-7858632-B2 Purinergic receptor antagonists; genitourinary and pain-related diseases; for example, 5-(2-isopropyl-4,5-dimethoxybenzyl)-pyrimidine-2,4-diamine ROCHE PALO ALTO LLC (US) 2010-12-28 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-20110077242-A1 DIAMINOPYRIMIDINES AS P2X3 AND P2X2/3 ANTAGONISTS P2RX3, P2RX6, P2RX2 P2RX3 1/4885P2RX2 3/4885CDK2 1030/4885
US-20120122859-A1 METHODS OF USING DIAMINOPYRIMIDINE AS P2X3 AND P2X2/3 RECEPTOR MODULATORS FOR TREATMENT OF RESPIRATORY AND GASTROINTESTINAL DISEASES P2RX3, P2RX2, P2RX6 P2RX3 1/4885P2RX2 2/4885CDK2 2018/4885

“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.