SCHEMBL242701

SCHEMBL242701

CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.37

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 2/20 0.34
HRH3 Q9Y5N1 2/20 0.34
ADORA2A P29274 4/20 0.34
ADORA3 P0DMS8 3/20 0.34
ADORA1 P30542 2/20 0.34
CDK1 P06493 1/20 0.34
CDK5 Q00535 1/20 0.34
CSNK1E P49674 2/20 0.32
CSNK1D P48730 1/20 0.32
EML4 Q9HC35 1/20 0.32
ALK Q9UM73 1/20 0.32
CLK1 P49759 1/20 0.30
CLK2 P49760 1/20 0.30
CDK7 P50613 1/20 0.30
DYRK1A Q13627 1/20 0.30
CLK4 Q9HAZ1 1/20 0.30

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
SCHEMBL4111357 0.92 CCNE2 (0.38) HRH4HRH3ADORA2AADORA3ADORA1
SCHEMBL244571 0.88 ADORA2A (0.42) ADORA2AADORA3ADORA1
SCHEMBL4125460 0.86 CDK1 (0.32) ADORA2AADORA3ADORA1CDK1CDK5
SCHEMBL241672 0.86 HRH4 (0.38) HRH4HRH3ADORA2AADORA3ADORA1
SCHEMBL243106 0.86 ADORA2A (0.41) HRH4HRH3ADORA2AADORA3ADORA1
SCHEMBL3005772 0.85 ADORA3 (0.40) ADORA2AADORA3ADORA1
SCHEMBL242668 0.85 ADORA2A (0.40) ADORA2AADORA3ADORA1
SCHEMBL244140 0.85 ADORA2A (0.38) HRH4HRH3ADORA2AADORA3CDK1
SCHEMBL243067 0.85 ADORA2A (0.38) HRH4HRH3ADORA2AADORA3ADORA1
SCHEMBL238901 0.84 CDK2 (0.38) ADORA3CDK1CDK5CSNK1ECSNK1D

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 6 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
US-20100286126-A1 Organic Compounds NOVARTIS AG (CH) 2010-11-11 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 (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 HRH4 887/4885HRH3 1116/4885ADORA2A 2741/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 HRH4 887/4885HRH3 1116/4885ADORA2A 2741/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 HRH4 887/4885HRH3 1116/4885ADORA2A 2741/4885

“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.