Sugi Predict

Sugi Predict / Compounds / SCHEMBL244140

SCHEMBL244140

SCHEMBL244140

CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCCN4CCCCC4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 11/20 0.38
▸ HRH4 Q9H3N8 2/20 0.34
▸ HRH3 Q9Y5N1 2/20 0.34
▸ CSNK1E P49674 3/20 0.33
▸ CLK1 P49759 2/20 0.33
▸ CLK2 P49760 2/20 0.33
▸ CDK7 P50613 2/20 0.33
▸ DYRK1A Q13627 2/20 0.33
▸ CLK4 Q9HAZ1 2/20 0.33
▸ ADORA3 P0DMS8 2/20 0.32
▸ CDK1 P06493 1/20 0.31
▸ CDK5 Q00535 1/20 0.31
▸ IKBKB O14920 1/20 0.31
▸ CHUK O15111 1/20 0.31
▸ CSNK1D P48730 1/20 0.31
▸ HDAC1 Q13547 1/20 0.31
▸ HDAC2 Q92769 1/20 0.31
▸ EML4 Q9HC35 1/20 0.31
▸ ALK Q9UM73 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
SCHEMBL241672 0.91 HRH4 (0.38) ADORA2AHRH4HRH3CSNK1EADORA3
SCHEMBL244161 0.90 CDK1 (0.36) ADORA2AHRH4HRH3CSNK1ECLK1
SCHEMBL243067 0.87 ADORA2A (0.38) ADORA2AHRH4HRH3ADORA3CDK1
SCHEMBL244571 0.86 ADORA2A (0.42) ADORA2AADORA3
SCHEMBL241329 0.85 ADORA3 (0.36) ADORA2AHRH4HRH3ADORA3CDK1
SCHEMBL242701 0.85 HRH4 (0.34) ADORA2AHRH4HRH3CSNK1ECLK1
SCHEMBL243349 0.85 ADORA2A (0.36) ADORA2AHRH4HRH3CSNK1ECLK1
SCHEMBL244024 0.85 ADORA2A (0.34) ADORA2AHRH4HRH3ADORA3CDK1
SCHEMBL291810 0.85 ADORA2A (0.34) ADORA2AHRH4HRH3ADORA3CDK1
SCHEMBL242737 0.85 ADORA2A (0.34) ADORA2AHRH4HRH3ADORA3CDK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8318750-B2 Organic compounds NOVARTIS AG (NL) 2012-11-27 — — US disclosed
US-8258141-B2 Organic compounds NOVARTIS AG (CH) 2012-09-04 — — US disclosed
EP-2013211-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-03-14 — — EP disclosed
US-20120004212-A1 ORGANIC COMPOUNDS NOVARTIS AG 2012-01-05 — — US disclosed
US-20120004247-A1 ORGANIC COMPOUNDS NOVARTIS AG 2012-01-05 — — US disclosed
EP-2322525-A1 Purine derivatives for use as adenosin A2A receptor agonists Novartis AG (CH) 2011-05-18 — — EP disclosed
US-20100286126-A1 Organic Compounds NOVARTIS AG (CH) 2010-11-11 — — US disclosed
EP-2013211-A2 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS Novartis AG (CH) 2009-01-14 — — EP disclosed
WO-2007121920-A2 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2007-11-01 — — WO 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 (3 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-20100286126-A1 Organic Compounds CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885HRH4 887/4885HRH3 1116/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885HRH4 887/4885HRH3 1116/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 ADORA2A 2741/4885HRH4 887/4885HRH3 1116/4885

“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.