SCHEMBL22998319

SCHEMBL22998319

O=C(O)N[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(OC3COC3)n2)CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ULK1 O75385 5/20 0.44
MAPK3 P27361 5/20 0.43
CDK2 P24941 2/20 0.41
KDR P35968 1/20 0.41
PTK2 Q05397 2/20 0.41
MAPK1 P28482 1/20 0.40
HSD11B1 P28845 2/20 0.39
CDK1 P06493 2/20 0.38
KIT P10721 3/20 0.37
FLT3 P36888 3/20 0.37
AURKA O14965 1/20 0.37
EGFR P00533 1/20 0.37
NTRK1 P04629 1/20 0.37
IGF1R P08069 1/20 0.37
EPHA1 P21709 1/20 0.37
BMX P51813 1/20 0.37
JAK3 P52333 1/20 0.37
CDK6 Q00534 1/20 0.37
PAK1 Q13153 1/20 0.37
ALK Q9UM73 1/20 0.37

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
SCHEMBL28486909 0.85 ULK1 (0.42) ULK1MAPK3CDK2KDRMAPK1
SCHEMBL25522696 0.84 ULK1 (0.55) ULK1MAPK3CDK2KDRPTK2
SCHEMBL30397931 0.83 CDK2 (0.41) ULK1MAPK3CDK2KDRPTK2
SCHEMBL25218005 0.83 CDK2 (0.41) ULK1MAPK3CDK2KDRPTK2
SCHEMBL30397298 0.81 CDK2 (0.40) ULK1MAPK3CDK2KDRPTK2
SCHEMBL25224397 0.81 CDK2 (0.40) ULK1MAPK3CDK2KDRPTK2
Trifluoroacetic Acid SCHEMBL31006779 0.79 CCNK (0.51) CDK2
SCHEMBL26918911 0.79 PTK2 (0.42) ULK1MAPK3CDK2PTK2MAPK1
SCHEMBL26918921 0.79 PTK2 (0.42) ULK1MAPK3CDK2PTK2MAPK1
SCHEMBL30397492 0.79 ULK1 (0.49) ULK1MAPK3CDK2KDRHSD11B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230117295-A1 NITROGEN CONTAINING HETEROCYCLES AS CDK12 INHIBITORS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2023-04-20 US disclosed
US-11584737-B2 Heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2023-02-21 US disclosed
EP-3782986-A1 HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2021-02-24 EP 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 (2 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-20230117295-A1 NITROGEN CONTAINING HETEROCYCLES AS CDK12 INHIBITORS CDK1, CDK12, CDK15 ULK1 923/4885MAPK3 257/4885CDK2 13/4885
US-11584737-B2 Heterocyclic compound CDK12, CDK1, CDK15 ULK1 887/4885MAPK3 209/4885CDK2 11/4885

“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.