SCHEMBL1021663

SCHEMBL1021663

BrCc1cc(I)ccc1OCc1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 1/20 0.48
HTR1A P08908 1/20 0.47
DRD2 P14416 1/20 0.47
ALDH1A1 P00352 1/20 0.47
RAB9A P51151 1/20 0.47
APP P05067 5/20 0.46
USP28 Q96RU2 1/20 0.44
USP25 Q9UHP3 1/20 0.44
FFAR1 O14842 1/20 0.43
HTT P42858 1/20 0.43
FOLH1 Q04609 1/20 0.42
MAPT P10636 1/20 0.42
MAPK1 P28482 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
MAPK14 Q16539 1/20 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
SCHEMBL6370737 0.88 HTR1A (0.49) CCR5HTR1ADRD2ALDH1A1RAB9A
SCHEMBL1023923 0.84 ELANE (0.53) CCR5HTR1ADRD2APPUSP28
SCHEMBL6213896 0.84 CCR5 (0.49) CCR5HTR1ADRD2APPFFAR1
SCHEMBL561347 0.82 CCR5 (0.68) CCR5ALDH1A1RAB9AUSP28USP25
SCHEMBL28330023 0.82 ALOX5 (0.54) CCR5HTR1ADRD2ALDH1A1RAB9A
SCHEMBL30353418 0.82 CCR5 (0.68) CCR5ALDH1A1RAB9AUSP28USP25
SCHEMBL31375355 0.81 APP (0.56) HTR1ADRD2RAB9AAPPFFAR1
SCHEMBL11647126 0.81 APP (0.56) HTR1ADRD2RAB9AAPPFFAR1
SCHEMBL15583063 0.81 HTR1A (0.51) CCR5HTR1ADRD2ALDH1A1RAB9A
SCHEMBL562155 0.81 PTGER1 (0.55) CCR5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1797110-B1 ANTIBACTERIAL AMIDE MACROCYCLES IV AICURIS GMBH & CO KG (DE) 2011-01-12 EP disclosed
US-7446102-B2 Antibacterial amide macrocycles IV AICURIS GMBH & CO. KG (DE) 2008-11-04 US disclosed
US-7446102-B2 Antibacterial amide macrocycles IV AICURIS GMBH & CO. KG (DE) 2008-11-04 US disclosed
US-20080076745-A1 ANTIBACTERIAL AMIDE MACROCYCLES IV AICURIS GMBH & CO. KG (DE) 2008-03-27 US disclosed
US-20080076745-A1 ANTIBACTERIAL AMIDE MACROCYCLES IV AICURIS GMBH & CO. KG (DE) 2008-03-27 US disclosed
EP-1797110-A1 ANTIBACTERIAL AMIDE MACROCYCLES IV AiCuris GmbH & Co. KG (DE) 2007-06-20 EP disclosed
US-20070129288-A1 Antibacterial amide macrocycles BAYER HEALTHCARE AG (DE) 2007-06-07 US disclosed
US-20070129288-A1 Antibacterial amide macrocycles BAYER HEALTHCARE AG (DE) 2007-06-07 US disclosed
EP-1515983-B1 ANTIBACTERIAL AMIDE MACROCYCLES AICURIS GMBH & CO KG (DE) 2007-02-21 EP disclosed
US-20060258571-A1 Antibacterial ester macrocycles AICURIS GMBH & CO. KG (DE) 2006-11-16 US disclosed
WO-2006034786-A1 ANTIBACTERIAL AMIDE MACROCYCLES IV AICURIS GMBH & CO.KG (DE) 2006-04-06 WO disclosed
US-20050256037-A1 Antibacterial amide macrocyles BAYER HEALTHCARE AG (DE) 2005-11-17 US disclosed
EP-1526896-A1 ANTIBACTERIAL ESTER MACROCYCLES Bayer HealthCare AG (DE) 2005-05-04 EP disclosed
WO-2005033129-A1 ANTIBACTERIAL AMIDE MACROCYCLES BAYER HEALTHCARE AG (DE) 2005-04-14 WO disclosed
EP-1515983-A1 ANTIBACTERIAL AMIDE MACROCYCLES Bayer HealthCare AG (DE) 2005-03-23 EP disclosed
WO-2004012816-A1 ANTIBACTERIAL ESTER MACROCYCLES BAYER HEALTHCARE AG (DE) 2004-02-12 WO disclosed
WO-2003106480-A1 ANTIBACTERIAL AMIDE MACROCYCLES BAYER HEALTHCARE AG (DE) 2003-12-24 WO 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 (4 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-20070129288-A1 Antibacterial amide macrocycles AADAC, AAAS, MRPL21 CCR5 2064/4885HTR1A 4376/4885DRD2 3299/4885
US-20080076745-A1 ANTIBACTERIAL AMIDE MACROCYCLES IV NOD2, AAAS, AADAC CCR5 2756/4885HTR1A 4729/4885DRD2 3742/4885
US-20050256037-A1 Antibacterial amide macrocyles AADAC, PAM, NOD2 CCR5 3965/4885HTR1A 4576/4885DRD2 3865/4885
US-20060258571-A1 Antibacterial ester macrocycles TECR, MRPL21, CYP51A1 CCR5 1796/4885HTR1A 4802/4885DRD2 4415/4885

“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.