SCHEMBL13616171

SCHEMBL13616171

C#C[C@@H](NC(=O)C(F)(F)F)C(C)C

nearest known ligand 0.36

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CA2 P00918 1/20 0.36
ESR1 P03372 1/20 0.33
KCNH2 Q12809 1/20 0.33
ALDH1A1 P00352 1/20 0.31
POLB P06746 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
NR3C1 P04150 1/20 0.31
MLYCD O95822 1/20 0.31
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30

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
SCHEMBL24568584 0.76 DPP4 (0.30)
SCHEMBL25134488 0.73 TAS1R3 (0.46) CA2ESR1KCNH2ALDH1A1POLB
SCHEMBL22298130 0.73 CA2 (0.42) CA2ESR1KCNH2ALDH1A1POLB
SCHEMBL16847599 0.73 ALDH1A1 (0.35) CA2ALDH1A1SMN1; SMN2
SCHEMBL25135055 0.73 TAS1R3 (0.46) CA2ESR1KCNH2ALDH1A1POLB
SCHEMBL25372952 0.73 CYP2D6 (0.32)
SCHEMBL24709755 0.73 CA2 (0.42) CA2ESR1KCNH2ALDH1A1POLB
SCHEMBL25135063 0.73 TAS1R3 (0.46) CA2ESR1KCNH2ALDH1A1POLB
SCHEMBL24785343 0.73 CA2 (0.42) CA2ESR1KCNH2ALDH1A1POLB
SCHEMBL1120103 0.73 CYP2D6 (0.32)

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-8080570-B2 α2B and α2C agonists ALLERGAN, INC. (US) 2011-12-20 US disclosed
US-20090275627-A1 ALPHA2B AND ALPHA2C AGONISTS ALLERGAN, INC. (US) 2009-11-05 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 (1 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-20090275627-A1 ALPHA2B AND ALPHA2C AGONISTS ADRA2B, ADRA2C, ADRB2 CA2 1143/4885ESR1 1456/4885KCNH2 1234/4885

“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.