SCHEMBL4521863

SCHEMBL4521863

BrCCCc1ccc(OCCCCOc2ccccc2)cc1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNA3 P22001 1/20 0.59
FFAR1 O14842 2/20 0.57
DRD2 P14416 2/20 0.54
DRD4 P21917 2/20 0.54
DRD3 P35462 2/20 0.54
S1PR1 P21453 3/20 0.49
LTA4H P09960 2/20 0.49
EPHX2 P34913 1/20 0.49
NPC1 O15118 1/20 0.49
RAB9A P51151 1/20 0.49
HDAC3 O15379 1/20 0.48
HDAC4 P56524 1/20 0.48
HDAC1 Q13547 1/20 0.48
HDAC7 Q8WUI4 1/20 0.48
HDAC2 Q92769 1/20 0.48
HDAC10 Q969S8 1/20 0.48
HDAC11 Q96DB2 1/20 0.48
HDAC8 Q9BY41 1/20 0.48
HDAC6 Q9UBN7 1/20 0.48
HDAC9 Q9UKV0 1/20 0.48

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
SCHEMBL13932452 0.96 DRD2 (0.54) KCNA3FFAR1DRD2DRD4DRD3
SCHEMBL14463902 0.93 FFAR1 (0.62) KCNA3FFAR1DRD2DRD4DRD3
SCHEMBL8422540 0.91 KCNA3 (0.61) KCNA3FFAR1DRD2DRD4DRD3
SCHEMBL8767683 0.89 LTA4H (0.62) KCNA3FFAR1DRD2DRD4DRD3
SCHEMBL10738553 0.87 FFAR1 (0.55) KCNA3FFAR1DRD2DRD4DRD3
SCHEMBL4176154 0.87 FFAR1 (0.64) KCNA3FFAR1DRD2DRD4DRD3
SCHEMBL10741496 0.87 FFAR1 (0.55) KCNA3FFAR1DRD2DRD4DRD3
SCHEMBL10733620 0.87 FFAR1 (0.56) KCNA3FFAR1DRD2DRD4DRD3
SCHEMBL5380612 0.85 FFAR1 (0.55) FFAR1LTA4HEPHX2PPARG
SCHEMBL4523232 0.84 LTA4H (0.45) KCNA3FFAR1DRD2DRD4DRD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7498460-B2 Isophthalic acid derivatives BAYER HEALTHCARE AG (DE) 2009-03-03 US disclosed
US-7498460-B2 Isophthalic acid derivatives BAYER HEALTHCARE AG (DE) 2009-03-03 US disclosed
US-7498460-B2 Isophthalic acid derivatives BAYER HEALTHCARE AG (DE) 2009-03-03 US disclosed
US-20080176898-A1 Leukotriene antagonists; cardiovascular disorders like unstable angina pectoris or myocardial infarction; Methyl 1-{[5-(ethoxycarbonyl)-2-(3-{4-[(4-isopropoxybenzyl)oxy]phenyl}propoxy)phenyl]-acetyl}piperidine-4-carboxylate BAYER HEALTHCARE AG (DE) 2008-07-24 US disclosed
US-20080176898-A1 Leukotriene antagonists; cardiovascular disorders like unstable angina pectoris or myocardial infarction; Methyl 1-{[5-(ethoxycarbonyl)-2-(3-{4-[(4-isopropoxybenzyl)oxy]phenyl}propoxy)phenyl]-acetyl}piperidine-4-carboxylate BAYER HEALTHCARE AG (DE) 2008-07-24 US disclosed
US-20080176898-A1 Leukotriene antagonists; cardiovascular disorders like unstable angina pectoris or myocardial infarction; Methyl 1-{[5-(ethoxycarbonyl)-2-(3-{4-[(4-isopropoxybenzyl)oxy]phenyl}propoxy)phenyl]-acetyl}piperidine-4-carboxylate BAYER HEALTHCARE AG (DE) 2008-07-24 US disclosed
EP-1572628-B1 ISOPHTALIC ACID DERIVATIVES BAYER HEALTHCARE AG (DE) 2007-07-25 EP disclosed
EP-1740540-A1 PHENYL ACETAMIDES Bayer HealthCare AG (DE) 2007-01-10 EP disclosed
US-20060154912-A1 Isophtalic acid derivatives BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2006-07-13 US disclosed
WO-2005103001-A1 PHENYL ACETAMIDES BAYER HEALTHCARE AG (DE) 2005-11-03 WO disclosed
EP-1572628-A1 ISOPHTALIC ACID DERIVATIVES Bayer HealthCare AG (DE) 2005-09-14 EP disclosed
WO-2004052839-A1 ISOPHTALIC ACID DERIVATIVES BAYER HEALTHCARE AG (DE) 2004-06-24 WO disclosed
EP-0791576-A2 Leukotriene antagonistic benzoic acid derivatives BAYER AG (DE) 1997-08-27 EP 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-20080176898-A1 Leukotriene antagonists; cardiovascular disorders like unstable angina pectoris or myocardial infarction; Methyl 1-{[5-(ethoxycarbonyl)-2-(3-{4-[(4-isopropoxybenzyl)oxy]phenyl}propoxy)phenyl]-acetyl}piperidine-4-carboxylate LTC4S, LTB4R2, LTB4R KCNA3 422/4885FFAR1 398/4885DRD2 2367/4885
US-20060154912-A1 Isophtalic acid derivatives VHL, FABP3, CPT1A KCNA3 3486/4885FFAR1 832/4885DRD2 2529/4885

“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.