SCHEMBL4403445

SCHEMBL4403445

CC(C)(C)c1ccc(C2CCN(CC(F)F)CC2)cc1

nearest known ligand 0.51

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
SLC18A3 Q16572 2/20 0.48
LIPE Q05469 1/20 0.43
TLR8 Q9NR97 3/20 0.42
TLR7 Q9NYK1 3/20 0.42
TLR9 Q9NR96 1/20 0.42
TP53 P04637 1/20 0.42
DRD2 P14416 4/20 0.42
SIGMAR1 Q99720 1/20 0.40
DRD4 P21917 1/20 0.39
GRM2 Q14416 1/20 0.39

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
SCHEMBL9347958 0.86 SLC18A3 (0.46) SLC18A3LIPETLR8TLR7TLR9
Hydrochloric Acid SCHEMBL9343733 0.85 SLC18A3 (0.44) SLC18A3LIPETLR8TLR7TLR9
SCHEMBL15317715 0.83 KMT2A (0.50) SLC18A3LIPETLR8TLR7TLR9
SCHEMBL16994792 0.83 SLC18A3 (0.51) SLC18A3TLR8TLR7TLR9DRD2
SCHEMBL13179269 0.81 DRD2 (0.50) SLC18A3LIPETP53DRD2SIGMAR1
SCHEMBL17306126 0.80 SLC18A3 (0.49) SLC18A3TLR8TLR7TLR9DRD2
SCHEMBL4519074 0.80 SLC18A3 (0.52) SLC18A3TLR8TLR7TLR9DRD2
SCHEMBL4404011 0.80 DRD2 (0.50) SLC18A3TP53DRD2SIGMAR1DRD4
SCHEMBL17630951 0.80 SLC18A3 (0.48) SLC18A3TLR8TLR7TLR9DRD2
SCHEMBL29964208 0.80 SLC18A3 (0.57) SLC18A3TLR8TLR7TLR9DRD2

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-20150353495-A1 NICOTINAMIDES AS JAK KINASE MODULATORS ALEXION PHARMACEUTICALS, INC. 2015-12-10 US disclosed
US-9102625-B2 Nicotinamides as JAK kinase modulators PORTOLA PHARMACEUTICALS, INC. (US) 2015-08-11 US disclosed
US-20120108566-A1 NICOTINAMIDES AS JAK KINASE MODULATORS PORTOLA PHARMACEUTICALS, INC. (US) 2012-05-03 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-20150353495-A1 NICOTINAMIDES AS JAK KINASE MODULATORS JAK2, JAK1, NADK SLC18A3 3774/4885LIPE 2549/4885TLR8 1899/4885
US-20120108566-A1 NICOTINAMIDES AS JAK KINASE MODULATORS JAK2, JAK1, NADK SLC18A3 3774/4885LIPE 2549/4885TLR8 1899/4885

“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.