SCHEMBL331761

SCHEMBL331761

O=C(c1cc(Br)ccc1O)N1CCCc2ccc(C(F)(F)F)cc21

nearest known ligand 0.52

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 7/20 0.52
PDK2 Q15119 7/20 0.52
PDK3 Q15120 7/20 0.52
PDK4 Q16654 7/20 0.52
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
CYP3A4 P08684 1/20 0.43
CYP2C9 P11712 1/20 0.43
GPBAR1 Q8TDU6 1/20 0.43
CNR2 P34972 1/20 0.43
TMPRSS4 Q9NRS4 1/20 0.43
AVPR2 P30518 1/20 0.40
AVPR1A P37288 1/20 0.40
HTR2A P28223 1/20 0.40
HTR2C P28335 1/20 0.40
NOTUM Q6P988 1/20 0.39

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
SCHEMBL14403429 0.87 CYP3A4 (0.43) PDK1PDK2PDK3PDK4MEN1
SCHEMBL27544652 0.77 CNR2 (0.53) CYP3A4CYP2C9GPBAR1CNR2HTR2A
SCHEMBL16735684 0.77 GPBAR1 (0.51) PDK1PDK2PDK3PDK4MEN1
SCHEMBL10241674 0.76 NOTUM (0.66) CNR2HTR2AHTR2CNOTUM
SCHEMBL9393577 0.76 CNR2 (0.52) CYP3A4CYP2C9GPBAR1CNR2HTR2A
SCHEMBL2143846 0.72 GPBAR1 (0.51) PDK1PDK2PDK3PDK4MEN1
SCHEMBL8334232 0.72 XPO1 (0.39) MEN1KMT2ACYP2C9CNR2HTR2A
SCHEMBL10241591 0.71 PIN1 (0.44) KMT2ACYP2C9TMPRSS4HTR2AHTR2C
Hydrochloric Acid SCHEMBL6774822 0.71 CNR2 (0.37) PDK1PDK2PDK3PDK4MEN1
Hydrochloric Acid SCHEMBL6774819 0.71 XPO1 (0.39) MEN1KMT2ACYP2C9CNR2HTR2A

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 33 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1512397-B1 O-SUBSTITUTED HYDROXYARYL DERIVATIVES INST MED MOLECULAR DESIGN INC (JP) 2014-10-08 EP disclosed
US-8263657-B2 Blocking neurokinins; using a benzene compound containing hydroxy or acetoxy group; antiinflammatory agents INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2012-09-11 US disclosed
US-8263657-B2 Blocking neurokinins; using a benzene compound containing hydroxy or acetoxy group; antiinflammatory agents INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2012-09-11 US disclosed
US-8263657-B2 Blocking neurokinins; using a benzene compound containing hydroxy or acetoxy group; antiinflammatory agents INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2012-09-11 US disclosed
US-8097759-B2 Inflammatory cytokine release inhibitor INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2012-01-17 US disclosed
US-20100274051-A1 INFLAMMATORY CYTOKINE RELEASE INHIBITOR INSTITUTE OF MEDICINAL MOLECULAR DESIGN. INC. (JP) 2010-10-28 US disclosed
US-20100113770-A1 O-SUBSTITUTED HYDROXYARYL DERIVATIVES INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2010-05-06 US disclosed
US-20100113770-A1 O-SUBSTITUTED HYDROXYARYL DERIVATIVES INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2010-05-06 US disclosed
US-7700655-B2 Antiallergic agents INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2010-04-20 US disclosed
US-7626042-B2 O-substituted hydroxyaryl derivatives INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2009-12-01 US disclosed
EP-1844766-A2 Inhibitors against the production and release of inflammatory cytokines Institute of Medicinal Molecular Design, Inc. (JP) 2007-10-17 EP disclosed
EP-1844766-A2 Inhibitors against the production and release of inflammatory cytokines Institute of Medicinal Molecular Design, Inc. (JP) 2007-10-17 EP disclosed
US-20070185059-A1 Antiallergic agents INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2007-08-09 US disclosed
US-20070185059-A1 Antiallergic agents INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2007-08-09 US disclosed
US-20070185110-A1 Antiallergic agents INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2007-08-09 US disclosed
US-20070185110-A1 Antiallergic agents INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2007-08-09 US disclosed
US-20070042997-A1 Medicament for treatment of dermal pigmentation INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2007-02-22 US disclosed
US-20070042997-A1 Medicament for treatment of dermal pigmentation INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2007-02-22 US disclosed
US-20040259877-A1 Inhibitors against the production and release of inflammatory cytokines INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2004-12-23 US disclosed
EP-1352650-A1 INHIBITORS AGAINST THE PRODUCTION AND RELEASE OF INFLAMMATORY CYTOKINES Institute of Medicinal Molecular Design, Inc. (JP) 2003-10-15 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 (6 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-20100274051-A1 INFLAMMATORY CYTOKINE RELEASE INHIBITOR IL1B, NFKBIA, IL1A PDK1 2861/4885PDK2 2629/4885PDK3 3068/4885
US-20070185110-A1 Antiallergic agents NAT1, EPX, AHR PDK1 3049/4885PDK2 2332/4885PDK3 2486/4885
US-20100113770-A1 O-SUBSTITUTED HYDROXYARYL DERIVATIVES RELA, NFKBIA, NFE2 PDK1 1171/4885PDK2 1532/4885PDK3 1510/4885
US-20070185059-A1 Antiallergic agents NAT1, EPX, AHR PDK1 3035/4885PDK2 2326/4885PDK3 2418/4885
US-20070042997-A1 Medicament for treatment of dermal pigmentation TYR, XDH, XPA PDK1 1785/4885PDK2 934/4885PDK3 1117/4885
US-20040259877-A1 Inhibitors against the production and release of inflammatory cytokines NFKBIA, IL1B, IKBKB PDK1 2120/4885PDK2 1740/4885PDK3 2911/4885

“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.