SCHEMBL30318

SCHEMBL30318

Nc1ccc([N+](=O)[O-])cc1C(=O)c1cccc(C(F)(F)F)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MPO P05164 1/20 0.51
SRD5A2 P31213 1/20 0.49
CES2 O00748 2/20 0.49
RXFP1 Q9HBX9 2/20 0.48
GRIK1 P39086 1/20 0.48
KIF11 P52732 1/20 0.48
MEN1 O00255 2/20 0.47
MAPT P10636 2/20 0.47
KMT2A Q03164 2/20 0.47
ALDH1A1 P00352 2/20 0.47
CYP3A4 P08684 2/20 0.47
CYP1A2 P05177 1/20 0.47
ADORA1 P30542 1/20 0.47
HSD17B10 Q99714 1/20 0.47
GPR17 Q13304 1/20 0.47
TRPV1 Q8NER1 1/20 0.46
LMNA P02545 1/20 0.46
PTGS1 P23219 1/20 0.46
TSHR P16473 1/20 0.46
P2RX1 P51575 1/20 0.45

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
SCHEMBL7706024 0.84 TSHR (0.63) CES2MEN1MAPTKMT2AALDH1A1
SCHEMBL5347968 0.80 PTGS1 (0.59) SRD5A2CES2RXFP1MEN1MAPT
SCHEMBL6815300 0.80 MAPT (0.62) CES2MAPTALDH1A1CYP3A4LMNA
SCHEMBL333161 0.80 MAPT (0.62) CES2MAPTALDH1A1CYP3A4LMNA
SCHEMBL11772997 0.80 ALDH1A1 (0.54) CES2MEN1MAPTKMT2AALDH1A1
SCHEMBL5484462 0.80 CES2 (0.53) SRD5A2CES2MEN1MAPTKMT2A
SCHEMBL8952449 0.78 CES2 (0.54) CES2RXFP1MEN1MAPTKMT2A
SCHEMBL3853133 0.78 CCR1 (0.62) MPOMEN1MAPTKMT2ACYP3A4
Methyl Alcohol SCHEMBL28297623 0.77 MAPT (0.59) CES2MAPTALDH1A1CYP3A4LMNA
SCHEMBL30865102 0.76 KIF11 (0.59) MPOKIF11MEN1MAPTKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160068479-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARMECEUTICALS INC (US) 2016-03-10 US disclosed
EP-1507756-B1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARM INC (US) 2015-07-22 EP disclosed
US-9035096-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2015-05-19 US disclosed
US-20140107160-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-04-17 US disclosed
US-8569543-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2013-10-29 US disclosed
EP-2402310-A1 CCR9 inhibitors and methods of use thereof Millennium Pharmaceuticals, Inc. (US) 2012-01-04 EP disclosed
EP-2402309-A1 CCR9 inhibitors and methods of use thereof Millennium Pharmaceuticals, Inc. (US) 2012-01-04 EP disclosed
EP-2399903-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF Millennium Pharmaceuticals, Inc. (US) 2011-12-28 EP disclosed
US-20110313000-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-12-22 US disclosed
US-8030517-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-10-04 US disclosed
US-20090054495-A1 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. 2009-02-26 US disclosed
US-20080103180-A1 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2008-05-01 US disclosed
US-7282502-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-10-16 US disclosed
US-7238717-B2 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2007-07-03 US disclosed
US-20070066823-A1 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. 2007-03-22 US disclosed
US-20060167251-A1 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. 2006-07-27 US disclosed
EP-1507756-A4 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARM INC (US) 2006-03-15 EP disclosed
EP-1507756-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF Millennium Pharmaceuticals, Inc. (US) 2005-02-23 EP disclosed
US-20040038976-A1 CCR9 inhibitors and methods of use thereof MILLENNIUM PHARMACEUTICALS, INC. 2004-02-26 US disclosed
WO-2003099773-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2003-12-04 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 (8 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-20110313000-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF CCR9, CCR1, CCR4 MPO 2517/4885SRD5A2 3283/4885CES2 1244/4885
US-20060167251-A1 CCR9 inhibitors and methods of use thereof CCR9, CCR1, CCR4 MPO 2517/4885SRD5A2 3283/4885CES2 1244/4885
US-20140107160-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF CCR9, CCR1, CCR4 MPO 2517/4885SRD5A2 3283/4885CES2 1244/4885
US-20160068479-A1 CCR9 INHIBITORS AND METHODS OF USE THEREOF CCR9, CCR1, CCR4 MPO 2517/4885SRD5A2 3283/4885CES2 1244/4885
US-20040038976-A1 CCR9 inhibitors and methods of use thereof CCR9, CCR1, CCR4 MPO 2517/4885SRD5A2 3283/4885CES2 1244/4885
US-20090054495-A1 CCR9 inhibitors and methods of use thereof CCR9, CCR1, CCR4 MPO 2517/4885SRD5A2 3283/4885CES2 1244/4885
US-20070066823-A1 CCR9 inhibitors and methods of use thereof CCR9, CCR1, CCR4 MPO 2517/4885SRD5A2 3283/4885CES2 1244/4885
US-20080103180-A1 CCR9 inhibitors and methods of use thereof CCR9, CCR1, CCR4 MPO 2517/4885SRD5A2 3283/4885CES2 1244/4885

“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.