Sugi Predict

Sugi Predict / Compounds / SCHEMBL238900

SCHEMBL238900

SCHEMBL238900

CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCc4ccc(-c5ccccc5C#N)cc4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CDK2 P24941 5/20 0.37
▸ CCNE2 O96020 4/20 0.37
▸ CCNE1 P24864 4/20 0.37
▸ CCNA2 P20248 4/20 0.37
▸ CCNA1 P78396 4/20 0.37
▸ CDK5 Q00535 4/20 0.36
▸ CDK1 P06493 4/20 0.36
▸ ADORA2A P29274 6/20 0.35
▸ ADORA3 P0DMS8 5/20 0.35
▸ NT5E P21589 2/20 0.34
▸ DYRK1A Q13627 2/20 0.33
▸ CCNT1 O60563 1/20 0.33
▸ CSNK1A1 P48729 1/20 0.33
▸ CDK9 P50750 1/20 0.33
▸ CDK5R1 Q15078 1/20 0.33
▸ CSNK1E P49674 2/20 0.32
▸ CSNK1D P48730 1/20 0.32
▸ CLK1 P49759 1/20 0.32
▸ CLK2 P49760 1/20 0.32
▸ CDK7 P50613 1/20 0.32

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
SCHEMBL4131726 0.93 CCNE1 (0.45) CDK2CCNE2CCNE1CCNA2CCNA1
Trifluoroacetic Acid SCHEMBL238899 0.91 ADORA2A (0.41) CDK2CCNE2CCNE1CCNA2CCNA1
SCHEMBL4123531 0.88 CCNE1 (0.36) CDK2CCNE2CCNE1CCNA2CCNA1
SCHEMBL1412172 0.87 NT5E (0.42) ADORA2AADORA3NT5E
SCHEMBL242700 0.85 ADORA2A (0.37) CDK5CDK1ADORA2AADORA3
SCHEMBL243105 0.85 ADORA2A (0.40) CDK5CDK1ADORA2AADORA3DYRK1A
Trifluoroacetic Acid SCHEMBL4131725 0.84 CCNE1 (0.48) CDK2CCNE2CCNE1CCNA2CCNA1
SCHEMBL244570 0.84 ADORA2A (0.49) ADORA2AADORA3
SCHEMBL4127533 0.83 CCNE1 (0.50) CDK2CCNE2CCNE1CCNA2CCNA1
SCHEMBL241671 0.83 ADORA2A (0.37) ADORA2AADORA3CSNK1ECSNK1D

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 CDK2 761/4885CCNE2 416/4885CCNE1 355/4885
US-20120004212-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 CDK2 761/4885CCNE2 416/4885CCNE1 355/4885
US-20120004247-A1 ORGANIC COMPOUNDS CYP3A43, SLCO1B3, CYP2C19 CDK2 761/4885CCNE2 416/4885CCNE1 355/4885

“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.