SCHEMBL3479577

SCHEMBL3479577

CN1CCN(c2ccc3ccccc3c2F)c2ccc(C#N)cc2C1

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CA1 P00915 2/20 0.39
CA2 P00918 2/20 0.39
HRH4 Q9H3N8 5/20 0.38
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
TSHR P16473 1/20 0.37
DRD2 P14416 3/20 0.35
DRD3 P35462 2/20 0.35
ALK Q9UM73 1/20 0.35
MAPT P10636 1/20 0.34
MAPK1 P28482 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
ALDH1A1 P00352 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
OPRM1 P35372 1/20 0.34
SLC6A2 P23975 1/20 0.34
SLC6A4 P31645 1/20 0.34
SLC6A3 Q01959 1/20 0.34

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
SCHEMBL3225885 0.83 MAOA (0.39) HRH4DRD2MAPTSLC6A4
SCHEMBL3227347 0.83 HRH4 (0.37) CA1CA2HRH4CYP1A2CYP3A4
SCHEMBL3226450 0.82 ALDH1A1 (0.39) HRH4CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL3232299 0.81 HTR3A (0.48) HRH4DRD2DRD3MAPTMAPK1
SCHEMBL3233165 0.79 ALDH1A1 (0.44) HRH4TSHRMAPTMAPK1ALDH1A1
SCHEMBL3234981 0.78 HRH4 (0.41) HRH4CYP1A2CYP3A4CYP2D6TSHR
SCHEMBL3479997 0.78 SCN9A (0.38) HRH4ALDH1A1
SCHEMBL3221318 0.78 ALDH1A1 (0.42) DRD2DRD3ALDH1A1L3MBTL1
SCHEMBL3235711 0.78 HRH4 (0.41) HRH4DRD2DRD3MAPTMAPK1
SCHEMBL3224719 0.78 SLC6A2 (0.43) HRH4DRD2SLC6A2SLC6A4SLC6A3

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-9096546-B2 Aryl- and heteroaryl-substituted tetrahydrobenzo-1,4-diazepines and use thereof to block reuptake of norepinephrine, dopamine, and serotonin ALBANY MOLECULAR RESEARCH, INC. (US) 2015-08-04 US disclosed
US-20100137287-A1 ARYL-AND HETEROARYL-SUBSTITUTED TETRAHYDROBENZO-1,4-DIAZEPINES AND USE THEREOF TO BLOCK REUPTAKE OF NOREPINEPHRINE, DOPAMINE, AND SEROTONIN ALBANY MOLECULAR RESEARCH, INC. (US) 2010-06-03 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 (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-20100137287-A1 ARYL-AND HETEROARYL-SUBSTITUTED TETRAHYDROBENZO-1,4-DIAZEPINES AND USE THEREOF TO BLOCK REUPTAKE OF NOREPINEPHRINE, DOPAMINE, AND SEROTONIN ADRA1B, ADRB1, ADRA1D CA1 4586/4885CA2 4710/4885HRH4 90/4885

“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.