SCHEMBL954647

SCHEMBL954647

CC(C#N)c1c(F)cccc1F

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.39
GAA P10253 1/20 0.39
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
CES2 O00748 2/20 0.35
CES1 P23141 2/20 0.35
CYP11B1 P15538 1/20 0.34
CYP11B2 P19099 1/20 0.34
RIPK1 Q13546 1/20 0.34
ACHE P22303 1/20 0.32
CUL4A Q13619 1/20 0.32
DRD2 P14416 1/20 0.31
HTR2A P28223 1/20 0.31
HRH1 P35367 1/20 0.31
HDAC6 Q9UBN7 1/20 0.31

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
SCHEMBL20534566 0.86 ALDH1A1 (0.51) ALDH1A1GAACYP2C9CYP2C19RIPK1
SCHEMBL21656557 0.83 NFE2L2 (0.39) ALDH1A1ACHEDRD2HTR2AHRH1
SCHEMBL11158136 0.82 ADORA1 (0.37) CYP2C9CYP2C19
SCHEMBL7966558 0.78 ALDH1A1 (0.37) ALDH1A1GAACYP2C9CYP2C19CES2
SCHEMBL9361945 0.77 CES2 (0.39) CYP2C9CYP2C19CES2CES1RIPK1
SCHEMBL9361938 0.77 CES2 (0.39) CYP2C9CYP2C19CES2CES1RIPK1
SCHEMBL953145 0.77 CES2 (0.40) ALDH1A1GAACYP2C9CYP2C19CES2
SCHEMBL2339911 0.76 ALDH1A1 (0.38) ALDH1A1GAACYP2C9CES2CES1
SCHEMBL19716865 0.73 TSHR (0.46) ALDH1A1GAACYP2C9CYP2C19CES2
SCHEMBL800062 0.73 ALDH1A1 (0.39) ALDH1A1GAARIPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7875645-B2 2-(2-cyclopropyl-benzyl)-4,5-dihydro-1H-imidazole; depression, anxiety disorders, bipolar disorder, attention deficit hyperactivity disorder, stress-related disorders, psychotic disorders such as schizophrenia, neurological diseases such as Parkinson's disease, neurodegenerative disorders HOFFMAN-LA ROCHE INC. (US) 2011-01-25 US disclosed
EP-1981497-A2 USE OF SUBSTITUTED 2-IMIDAZOLE OF IMIDAZOLINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 2008-10-22 EP disclosed
US-20070197621-A1 Method for the treatment of CNS disorders with substituted 2-imidazoles or imidazole derivatives F. HOFFMANN-LA ROCHE AG, A SWISS COMPANY (CH) 2007-08-23 US disclosed
WO-2007085557-A2 USE OF SUBSTITUTED 2-IMIDAZOLE OF IMIDAZOLINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2007-08-02 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-20070197621-A1 Method for the treatment of CNS disorders with substituted 2-imidazoles or imidazole derivatives GPR119, PER2, MTNR1B ALDH1A1 412/4885GAA 437/4885CYP2C9 182/4885

“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.