SCHEMBL4907055

SCHEMBL4907055

CCc1ccccc1C(C)CC#N

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.37
MGLL Q99685 1/20 0.35
GABRA1 P14867 4/20 0.33
GABRB2 P47870 4/20 0.33
MAPT P10636 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
HTT P42858 1/20 0.33
ALDH1A1 P00352 1/20 0.33
HPGD P15428 1/20 0.33
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 1/20 0.32
SLC6A2 P23975 1/20 0.32
SLC6A4 P31645 1/20 0.32
SLC6A3 Q01959 1/20 0.32
KCNH2 Q12809 1/20 0.32
OPRM1 P35372 1/20 0.32
OPRD1 P41143 1/20 0.32
OPRK1 P41145 1/20 0.32
OPRL1 P41146 1/20 0.32

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
SCHEMBL4926126 0.85 CYP1A1 (0.35) TSHRPBRM1CYP1A1CYP1A2CYP1B1
SCHEMBL11077799 0.83 MGLL (0.36) MGLLGABRA1GABRB2MAPTNPSR1
SCHEMBL3627333 0.78 TSHR (0.59) TSHRMGLLGABRA1GABRB2MAPT
SCHEMBL954886 0.77 MGLL (0.41) TSHRMGLLGABRA1GABRB2MAPT
SCHEMBL3124511 0.77 ESR1 (0.42) TSHRMAPTNPSR1L3MBTL1ALDH1A1
SCHEMBL17749161 0.76 ADRB2 (0.42) TSHRMAPTL3MBTL1ALDH1A1CYP3A4
SCHEMBL1151131 0.76 CYP3A4 (0.37) TSHRMAPTALDH1A1CYP3A4PBRM1
SCHEMBL3650915 0.76 HTT (0.39) TSHRHTTALDH1A1CYP3A4PBRM1
SCHEMBL30820776 0.76 CYP3A4 (0.37) TSHRMAPTALDH1A1CYP3A4PBRM1
SCHEMBL23075000 0.75 TAAR1 (0.48) TSHRMGLLGABRA1GABRB2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080255230-A1 THERAPEUTIC FLUOROETHYLCYANO GUANIDINES ALLERGAN, INC. 2008-10-16 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-20080255230-A1 THERAPEUTIC FLUOROETHYLCYANO GUANIDINES PDE3A, PDE2A, PDE3B TSHR 2803/4885MGLL 559/4885GABRA1 1360/4885

“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.