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Sugi Predict / Compounds / SCHEMBL244449

SCHEMBL244449

SCHEMBL244449

CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(N[C@@H]4CCN(Cc5ccccc5)C4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ EHMT2 Q96KQ7 4/20 0.38
▸ CYP3A4 P08684 2/20 0.37
▸ KDM4E B2RXH2 1/20 0.37
▸ MEN1 O00255 1/20 0.37
▸ ALDH1A1 P00352 1/20 0.37
▸ TP53 P04637 1/20 0.37
▸ TSHR P16473 1/20 0.37
▸ KMT2A Q03164 1/20 0.37
▸ HSD17B10 Q99714 1/20 0.37
▸ TDP1 Q9NUW8 1/20 0.37
▸ CDK1 P06493 1/20 0.35
▸ CDK5 Q00535 1/20 0.35
▸ FLT3 P36888 2/20 0.34
▸ MERTK Q12866 2/20 0.34
▸ GAS6 Q14393 2/20 0.34
▸ CHRM4 P08173 5/20 0.34
▸ CSNK1E P49674 1/20 0.34
▸ CLK1 P49759 1/20 0.34
▸ CLK2 P49760 1/20 0.34
▸ CDK7 P50613 1/20 0.34

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
SCHEMBL242380 1.00 EHMT2 (0.38) EHMT2CYP3A4KDM4EMEN1ALDH1A1
SCHEMBL244161 0.87 CDK1 (0.36) CDK1CDK5CHRM4CSNK1ECLK1
SCHEMBL244571 0.86 ADORA2A (0.42) ADORA3
SCHEMBL243201 0.86 ADORA2A (0.43) ADORA3
SCHEMBL242190 0.86 ADORA2A (0.43) ADORA3
Trifluoroacetic Acid SCHEMBL242378 0.85 ADORA2A (0.41) EHMT2CYP3A4KDM4EMEN1ALDH1A1
Trifluoroacetic Acid SCHEMBL244447 0.85 ADORA2A (0.41) EHMT2CYP3A4KDM4EMEN1ALDH1A1
SCHEMBL242741 0.85 ADORA2A (0.42) CDK1CDK5HRH4HRH3ADORA3
SCHEMBL241768 0.85 ADORA2A (0.42) CDK1CDK5HRH4HRH3ADORA3
SCHEMBL243349 0.85 ADORA2A (0.36) CDK1CDK5CSNK1ECLK1CLK2

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 7 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

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 EHMT2 4488/4885CYP3A4 4/4885KDM4E 3873/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 EHMT2 4488/4885CYP3A4 4/4885KDM4E 3873/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 EHMT2 4488/4885CYP3A4 4/4885KDM4E 3873/4885

“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.