SCHEMBL13633146

SCHEMBL13633146

CC(C)CCNCc1ccc(-c2cccc(-c3nnc[nH]3)c2)c(F)c1

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SCN8A Q9UQD0 1/20 0.35
VSIR Q9H7M9 6/20 0.35
AKT1 P31749 1/20 0.34
HDAC1 Q13547 1/20 0.33
CD274 Q9NZQ7 2/20 0.33
PDCD1LG2 Q9BQ51 1/20 0.33
S1PR1 P21453 1/20 0.33
BACE1 P56817 2/20 0.32
CASR P41180 1/20 0.31
CA2 P00918 1/20 0.31
AKR1C3 P42330 1/20 0.30
AKR1C2 P52895 1/20 0.30
CARM1 Q86X55 1/20 0.30
PRMT6 Q96LA8 1/20 0.30
FAAH O00519 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
Hydrochloric Acid SCHEMBL4490670 0.99 SCN8A (0.35) SCN8AVSIRAKT1HDAC1CD274
SCHEMBL4081718 0.91 AKT1 (0.35) VSIRAKT1HDAC1CD274PDCD1LG2
SCHEMBL4074510 0.89 AKT1 (0.36) SCN8AVSIRAKT1HDAC1CD274
SCHEMBL4083648 0.89 HDAC1 (0.33) VSIRAKT1HDAC1CA2
SCHEMBL4071465 0.88 CSNK2A1 (0.40) VSIRAKT1HDAC1CD274PDCD1LG2
SCHEMBL4080115 0.82 AKT1 (0.35) SCN8AVSIRAKT1HDAC1S1PR1
SCHEMBL4082823 0.79 AKT1 (0.39) VSIRAKT1HDAC1CD274S1PR1
SCHEMBL4256175 0.79 AKT1 (0.38) VSIRAKT1HDAC1CD274S1PR1
SCHEMBL13633142 0.76 OPRM1 (0.45) HDAC1S1PR1BACE1CA2AKR1C3
Hydrochloric Acid SCHEMBL4082867 0.75 CA2 (0.46) HDAC1S1PR1BACE1CA2AKR1C3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7615651-B2 Diaryl, dipyridinyl and aryl-pyridinyl derivatives and uses thereof PFIZER INC. (US) 2009-11-10 US disclosed
US-7615651-B2 Diaryl, dipyridinyl and aryl-pyridinyl derivatives and uses thereof PFIZER INC. (US) 2009-11-10 US disclosed
US-20080167371-A1 Diaryl, Dipyridinyl and Aryl-Pyridinyl Derivatives and Uses Thereof PFIZER INC. 2008-07-10 US disclosed
US-20080167371-A1 Diaryl, Dipyridinyl and Aryl-Pyridinyl Derivatives and Uses Thereof PFIZER INC. 2008-07-10 US disclosed
WO-2008059335-A1 DIARYL, DIPYRIDINYL AND ARYL-PYRIDINYL DERIVATIVES AND USES THEREOF PFIZER PRODUCTS INC. (US) 2008-05-22 WO 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-20080167371-A1 Diaryl, Dipyridinyl and Aryl-Pyridinyl Derivatives and Uses Thereof OPRD1, OPRK1, OPRL1 SCN8A 885/4885VSIR 1218/4885AKT1 2539/4885

“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.