Sugi Predict

Sugi Predict / Compounds / SCHEMBL242379

SCHEMBL242379

SCHEMBL242379

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

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ EHMT2 Q96KQ7 6/20 0.38
▸ ADORA2A P29274 5/20 0.36
▸ ADORA3 P0DMS8 3/20 0.36
▸ CYP3A4 P08684 2/20 0.36
▸ KDM4E B2RXH2 1/20 0.36
▸ MEN1 O00255 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.36
▸ TP53 P04637 1/20 0.36
▸ TSHR P16473 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ HSD17B10 Q99714 1/20 0.36
▸ TDP1 Q9NUW8 1/20 0.36
▸ CHRM4 P08173 2/20 0.35
▸ CDK1 P06493 1/20 0.34
▸ CDK5 Q00535 1/20 0.34
▸ EML4 Q9HC35 1/20 0.33
▸ ALK Q9UM73 1/20 0.33
▸ HDAC1 Q13547 2/20 0.33
▸ HDAC6 Q9UBN7 2/20 0.33
▸ EHMT1 Q9H9B1 1/20 0.33

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
SCHEMBL244448 1.00 EHMT2 (0.38) EHMT2ADORA2AADORA3CYP3A4KDM4E
Trifluoroacetic Acid SCHEMBL242378 0.91 ADORA2A (0.41) EHMT2ADORA2AADORA3CYP3A4KDM4E
Trifluoroacetic Acid SCHEMBL244447 0.91 ADORA2A (0.41) EHMT2ADORA2AADORA3CYP3A4KDM4E
SCHEMBL244111 0.89 ADORA2A (0.35) EHMT2ADORA2AADORA3EML4ALK
SCHEMBL242933 0.89 ADORA2A (0.35) EHMT2ADORA2AADORA3EML4ALK
SCHEMBL244160 0.87 ADORA2A (0.39) ADORA2AADORA3CHRM4CDK1CDK5
SCHEMBL242189 0.87 ADORA2A (0.42) ADORA2AADORA3
SCHEMBL243200 0.87 ADORA2A (0.42) ADORA2AADORA3
SCHEMBL244570 0.87 ADORA2A (0.49) ADORA2AADORA3
SCHEMBL241767 0.86 ADORA2A (0.39) ADORA2AADORA3CDK1CDK5

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 4488/4885ADORA2A 2741/4885ADORA3 795/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 EHMT2 4488/4885ADORA2A 2741/4885ADORA3 795/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 EHMT2 4488/4885ADORA2A 2741/4885ADORA3 795/4885

“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.