SCHEMBL20364261

SCHEMBL20364261

CN1CC=C(c2cc3c(cn2)CN(C(=O)C(F)(F)F)C3)CC1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 3/20 0.40
ESR2 Q92731 3/20 0.40
NAMPT P43490 5/20 0.39
DYRK1A Q13627 6/20 0.38
GSK3B P49841 5/20 0.38
WNT1 P04628 4/20 0.38
WNT3A P56704 1/20 0.36
ULK1 O75385 1/20 0.36
CLK2 P49760 2/20 0.35
CLK3 P49761 2/20 0.35
PLK1 P53350 1/20 0.35
PLK3 Q9H4B4 1/20 0.35
PLK2 Q9NYY3 1/20 0.35

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
SCHEMBL18379895 0.82 GPR119 (0.45) ESR2NAMPTWNT3A
SCHEMBL20364262 0.72 ESR1 (0.44) ESR1ESR2
SCHEMBL18379975 0.71 HDAC1 (0.61)
SCHEMBL20364260 0.68 ESR1 (0.44) ESR1ESR2NAMPT
SCHEMBL21037221 0.66 QDPR (0.42) WNT3A
SCHEMBL20078111 0.66 HDAC1 (0.47) ESR1ESR2NAMPT
SCHEMBL63979 0.66 WNT3A (0.40) DYRK1AGSK3BWNT1WNT3A
SCHEMBL13490343 0.65 P4HA1 (0.51) NAMPTWNT3A
SCHEMBL21037757 0.65 SCN9A (0.41) DYRK1AGSK3BWNT1
SCHEMBL22556107 0.65 WNT3A (0.43) DYRK1AGSK3BWNT1WNT3ACLK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11858939-B2 Hetero-halo inhibitors of histone deacetylase ALKERMES, INC. (US) 2024-01-02 US disclosed
US-20180194769-A1 HETERO-HALO INHIBITORS OF HISTONE DEACETYLASE NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2018-07-12 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 (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-11858939-B2 Hetero-halo inhibitors of histone deacetylase HDAC2, HDAC1, HDAC6 ESR1 4856/4885ESR2 3923/4885NAMPT 2170/4885
US-20180194769-A1 HETERO-HALO INHIBITORS OF HISTONE DEACETYLASE HDAC2, HDAC1, HDAC6 ESR1 4856/4885ESR2 3923/4885NAMPT 2170/4885

“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.