SCHEMBL8924539

SCHEMBL8924539

COc1c(C)c(C)c(O)c(C)c1CN(C)CCOc1cc(C)c(O)cc1C(C)C

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRA1D P25100 2/20 1.00
ADRA1A P35348 2/20 1.00
ADRA1B P35368 2/20 1.00
CYP1A2 P05177 1/20 0.41
ADRA2A P08913 1/20 0.41
CYP2D6 P10635 1/20 0.41
PKM P14618 1/20 0.41
ADRA2B P18089 1/20 0.41
ADRA2C P18825 1/20 0.41
HTR2C P28335 1/20 0.41
HRH1 P35367 1/20 0.41
DRD3 P35462 1/20 0.41
OPRK1 P41145 1/20 0.41
CHRNA4 P43681 1/20 0.41
HIF1A Q16665 1/20 0.41
SMN1; SMN2 Q16637 2/20 0.40
BLM P54132 1/20 0.40
ALDH1A1 P00352 3/20 0.35
KDM4E B2RXH2 1/20 0.35
TDP1 Q9NUW8 1/20 0.35

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
SCHEMBL8922909 0.94 ADRA1D (0.88) ADRA1DADRA1AADRA1BCYP1A2ADRA2A
Fumaric Acid SCHEMBL31302622 0.93 ADRA1D (0.86) ADRA1DADRA1AADRA1BCYP1A2ADRA2A
SCHEMBL8923225 0.92 ADRA1D (0.85) ADRA1DADRA1AADRA1BCYP1A2ADRA2A
SCHEMBL8923592 0.91 ADRA1D (0.83) ADRA1DADRA1AADRA1BCYP1A2ADRA2A
Hydrochloric Acid SCHEMBL8924390 0.91 ADRA1D (0.83) ADRA1DADRA1AADRA1BCYP1A2ADRA2A
Hydrochloric Acid SCHEMBL8926301 0.90 ADRA1D (0.82) ADRA1DADRA1AADRA1BCYP1A2ADRA2A
SCHEMBL8924208 0.90 ADRA1D (0.81) ADRA1DADRA1AADRA1BCYP1A2ADRA2A
SCHEMBL8925987 0.90 ADRA1D (0.81) ADRA1DADRA1AADRA1BCYP1A2ADRA2A
SCHEMBL8924695 0.90 ADRA1D (0.81) ADRA1DADRA1AADRA1BCYP1A2ADRA2A
SCHEMBL8925084 0.89 ADRA1D (0.80) ADRA1DADRA1AADRA1BCYP1A2ADRA2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5624961-A Benzylaminoethoxybenzene derivatives, production thereof and use thereof JAPAN TOBACCO INC. (JP) 1997-04-29 US claimed
EP-0693474-A1 NOVEL BENZYLAMINOETHOXYBENZENE DERIVATIVE, PROCESS FOR PRODUCING THE SAME, AND USE THEREOF Toyo Boseki Kabushiki Kaisha (JP) 1996-01-24 EP claimed
JP-7224013-A None JP disclosed
US-8252814-B2 Agents and crystals for improving excretory potency of urinary bladder TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-08-28 US disclosed
US-8252814-B2 Agents and crystals for improving excretory potency of urinary bladder TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-08-28 US disclosed
US-20090264467-A1 Agents and crystals for improving excretory potency of urinary bladder ISHIHARA YUJI 2009-10-22 US disclosed
US-20090264467-A1 Agents and crystals for improving excretory potency of urinary bladder ISHIHARA YUJI 2009-10-22 US disclosed
US-20070219213-A1 Use of Adrenergic N-Phenylpiperazine Antagonists, Pahrmaceutical Compositions Containning Them, and Methods of Preparing Them UNIAO BRASILIENSE DE EDUCACAO E CULTURA-UBEC (BR) 2007-09-20 US disclosed
US-5624961-A Benzylaminoethoxybenzene derivatives, production thereof and use thereof JAPAN TOBACCO INC. (JP) 1997-04-29 US disclosed
EP-0693474-A1 NOVEL BENZYLAMINOETHOXYBENZENE DERIVATIVE, PROCESS FOR PRODUCING THE SAME, AND USE THEREOF Toyo Boseki Kabushiki Kaisha (JP) 1996-01-24 EP disclosed
JP-H07224013-A NEW BENZYLAINOETHOXYBNENZENE DERIVARTIVE TOYOBO CO LTD 1995-08-22 JP 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 (2 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-20090264467-A1 Agents and crystals for improving excretory potency of urinary bladder ACHE, BCHE, PDE7A ADRA1D 996/4885ADRA1A 1191/4885ADRA1B 1362/4885
US-20070219213-A1 Use of Adrenergic N-Phenylpiperazine Antagonists, Pahrmaceutical Compositions Containning Them, and Methods of Preparing Them ADRA1D, ADRB1, ADRA1A ADRA1D 1/4885ADRA1A 3/4885ADRA1B 4/4885

“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.