SCHEMBL6733896

SCHEMBL6733896

CC(C)N(C(=O)CCN1CCN(Cc2cccc3ccccc23)C1=C(C#N)C#N)c1cccc(CN2CCCCC2)c1

nearest known ligand 0.59

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 7/20 0.59
NPFFR1 Q9GZQ6 4/20 0.38
NPFFR2 Q9Y5X5 4/20 0.38
OPRM1 P35372 3/20 0.38
OPRK1 P41145 3/20 0.38
OPRD1 P41143 1/20 0.36
ABCB1 P08183 1/20 0.36
HTR2C P28335 1/20 0.35
DPP8 Q6V1X1 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
HIF1A Q16665 1/20 0.35
SIGMAR1 Q99720 1/20 0.34
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
HDAC3 O15379 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC6 Q9UBN7 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
SCHEMBL6740296 0.89 HRH3 (0.44) HRH3CYP2D6CYP2C9HIF1A
SCHEMBL6737153 0.87 HRH3 (0.40) HRH3CYP2D6CYP2C9HIF1AHDAC3
SCHEMBL6732976 0.86 HRH3 (0.41) HRH3CYP2D6CYP2C9HIF1A
SCHEMBL6729982 0.86 HRH3 (0.40) HRH3CYP2D6CYP2C9HIF1A
SCHEMBL7665094 0.81 HRH3 (0.60) HRH3NPFFR1NPFFR2OPRM1OPRK1
SCHEMBL6734242 0.81 CYP2D6 (0.39) HRH3CYP2D6CYP2C9HIF1A
SCHEMBL7661605 0.81 HRH3 (0.64) HRH3NPFFR1NPFFR2OPRM1OPRK1
SCHEMBL7662209 0.81 HRH3 (0.59) HRH3NPFFR1NPFFR2OPRM1OPRK1
SCHEMBL7656338 0.81 HRH3 (0.66) HRH3NPFFR1NPFFR2OPRM1OPRK1
SCHEMBL6732800 0.80 HDAC3 (0.37) HRH3OPRM1HTR2CSIGMAR1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040127507-A1 Imidazolidine compounds MILLENNIUM PHARMACEUTICALS, INC. (US) 2004-07-01 US disclosed
US-20040122026-A1 Imidazolidine compounds MILLENNIUM PHARMACEUTICALS, INC. 2004-06-24 US disclosed
US-20030225288-A1 Imidazolidine compounds MILLENNIUM PHARMACEUTICALS, INC. 2003-12-04 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 (3 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-20040127507-A1 Imidazolidine compounds IRAK1, IRAK4, IRAK2 HRH3 530/4885NPFFR1 2539/4885NPFFR2 2474/4885
US-20030225288-A1 Imidazolidine compounds IRAK1, IRAK4, IRAK2 HRH3 530/4885NPFFR1 2539/4885NPFFR2 2474/4885
US-20040122026-A1 Imidazolidine compounds IRAK1, IRAK4, IRAK2 HRH3 530/4885NPFFR1 2539/4885NPFFR2 2474/4885

“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.