SCHEMBL3697786

SCHEMBL3697786

C1=CC2=NC(N3CCNCC3)=CCN2C=C1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BPTF Q12830 1/20 0.35
PLD1 Q13393 2/20 0.33
CASP1 P29466 1/20 0.33
CASP4 P49662 1/20 0.33
CASP5 P51878 1/20 0.33
HRH4 Q9H3N8 2/20 0.32
ALDH1A1 P00352 5/20 0.32
KDM4E B2RXH2 4/20 0.32
ADRB2 P07550 2/20 0.32
NCF1 P14598 1/20 0.32
ADRB1 P08588 3/20 0.31
HSD17B10 Q99714 3/20 0.31
HTR3E A5X5Y0 3/20 0.31
HTR3B O95264 3/20 0.31
HTR3A P46098 3/20 0.31
HTR3D Q70Z44 3/20 0.31
HTR3C Q8WXA8 3/20 0.31
CYP1A2 P05177 2/20 0.31
CYP3A4 P08684 2/20 0.31
HTR1A P08908 2/20 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
SCHEMBL32687961 0.84 KDM4E (0.32) ALDH1A1KDM4EHSD17B10CYP1A2HPGD
SCHEMBL16403224 0.67 KDM4E (0.40) ALDH1A1KDM4EHSD17B10HPGDPOLB
SCHEMBL30602270 0.65 TDP1 (0.39) HTR3ASLC6A4TDP1HRH3
SCHEMBL9203182 0.61 HRH1 (0.52) CASP1CASP4CASP5HRH4ALDH1A1
SCHEMBL1880450 0.61 ALDH1A1 (0.35) ALDH1A1KDM4EHSD17B10HPGDPOLB
SCHEMBL4421139 0.61 ADRB2 (0.36) BPTFPLD1CASP1CASP4CASP5
SCHEMBL15057332 0.60
SCHEMBL4418585 0.60 ADRB2 (0.35) BPTFPLD1CASP1CASP4CASP5
SCHEMBL13536713 0.60 ADRB2 (0.40) PLD1CASP1CASP4CASP5HRH4
SCHEMBL4554180 0.60 ALDH1A1 (0.36) CASP1ALDH1A1KDM4EHSD17B10HPGD

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-20100009934-A1 BETA ADRENERGIC RECEPTOR AGONISTS FOR THE TREATMENT OF B-CELL PROLIFERATIVE DISORDERS COMBINATORX, INCORPORATED (US) 2010-01-14 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-20100009934-A1 BETA ADRENERGIC RECEPTOR AGONISTS FOR THE TREATMENT OF B-CELL PROLIFERATIVE DISORDERS ADRB1, ADRB2, ADRA2B BPTF 1120/4885PLD1 521/4885CASP1 3112/4885

“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.