SCHEMBL4020562

SCHEMBL4020562

O=C(NCCF)NCC1CCc2ccccc21

nearest known ligand 0.54

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 9/20 0.54
MTNR1B P49286 6/20 0.54
EPHX2 P34913 4/20 0.45
HTT P42858 1/20 0.44
DRD4 P21917 1/20 0.42
DRD3 P35462 1/20 0.42
NQO2 P16083 1/20 0.41
OPRM1 P35372 2/20 0.41

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
SCHEMBL1567238 0.80 MTNR1A (0.55) MTNR1AMTNR1BOPRM1
SCHEMBL1567241 0.80 MTNR1A (0.55) MTNR1AMTNR1BEPHX2OPRM1
SCHEMBL4014525 0.80 EPHX2 (0.69) EPHX2HTT
SCHEMBL4014522 0.80 EPHX2 (0.69) EPHX2HTT
SCHEMBL4023045 0.80 EPHX2 (0.69) EPHX2HTT
SCHEMBL9499994 0.79 HTR6 (0.54) MTNR1AMTNR1BOPRM1
SCHEMBL16130554 0.79 MTNR1A (0.72) MTNR1AMTNR1B
SCHEMBL12964162 0.76 MTNR1A (0.64) MTNR1AMTNR1BNQO2
SCHEMBL24105927 0.75 MTNR1A (0.53) MTNR1AMTNR1BNQO2OPRM1
SCHEMBL4018109 0.74 HTT (0.71) EPHX2HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7598417-B2 Analgesics; muscular disorders; diarrhea ALLERGAN, INC. (US) 2009-10-06 US claimed
US-20080255239-A1 SUBSTITUTED FLUOROETHYL UREAS AS ALPHA 2 ADRENERGIC AGENTS ALLERGAN, INC. 2008-10-16 US claimed
US-7598417-B2 Analgesics; muscular disorders; diarrhea ALLERGAN, INC. (US) 2009-10-06 US disclosed
US-7598417-B2 Analgesics; muscular disorders; diarrhea ALLERGAN, INC. (US) 2009-10-06 US disclosed
US-7598417-B2 Analgesics; muscular disorders; diarrhea ALLERGAN, INC. (US) 2009-10-06 US disclosed
US-20080255239-A1 SUBSTITUTED FLUOROETHYL UREAS AS ALPHA 2 ADRENERGIC AGENTS ALLERGAN, INC. 2008-10-16 US disclosed
US-20080255239-A1 SUBSTITUTED FLUOROETHYL UREAS AS ALPHA 2 ADRENERGIC AGENTS ALLERGAN, INC. 2008-10-16 US disclosed
US-20080255239-A1 SUBSTITUTED FLUOROETHYL UREAS AS ALPHA 2 ADRENERGIC AGENTS 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-20080255239-A1 SUBSTITUTED FLUOROETHYL UREAS AS ALPHA 2 ADRENERGIC AGENTS ADRB2, ADRA2A, ADRA2C MTNR1A 2155/4885MTNR1B 2261/4885EPHX2 370/4885

“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.