SCHEMBL2954701

SCHEMBL2954701

Nc1c(O)cc(I)cc1C(=O)O

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CASP7 P55210 2/20 0.48
G6PD P11413 1/20 0.48
CASP6 P55212 1/20 0.48
KDM4E B2RXH2 6/20 0.44
ALDH1A1 P00352 4/20 0.44
MAPT P10636 4/20 0.44
KMT2A Q03164 4/20 0.44
PTPN1 P18031 3/20 0.44
MEN1 O00255 3/20 0.44
THRB P10828 3/20 0.44
CYP3A4 P08684 2/20 0.44
PTGS2 P35354 2/20 0.44
HPGD P15428 2/20 0.44
RECQL P46063 2/20 0.44
TDP1 Q9NUW8 2/20 0.44
TNF P01375 1/20 0.44
HSPD1 P10809 1/20 0.44
CYP2C9 P11712 1/20 0.44
ALOX15 P16050 1/20 0.44
CASP1 P29466 1/20 0.44

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
SCHEMBL1462336 0.87 KDM4E (0.48) CASP7G6PDCASP6KDM4EALDH1A1
SCHEMBL954276 0.81 KDM4E (0.44) CASP7G6PDCASP6KDM4EALDH1A1
SCHEMBL12640756 0.78 KDM4E (0.57) CASP7G6PDCASP6KDM4EALDH1A1
SCHEMBL23600930 0.78 CA1 (0.40) CASP7KDM4EALDH1A1MAPTKMT2A
SCHEMBL8285522 0.78 SELL (0.46) KDM4EALDH1A1MAPTKMT2APTPN1
SCHEMBL3564724 0.78 KDM4E (0.41) CASP7G6PDCASP6KDM4EALDH1A1
SCHEMBL958617 0.78 KDM4E (0.41) KDM4EALDH1A1MAPTKMT2APTPN1
SCHEMBL7821086 0.78 KDM4E (0.41) CASP7G6PDCASP6KDM4EALDH1A1
SCHEMBL857080 0.78 KDM4E (0.66) CASP7G6PDCASP6KDM4EALDH1A1
SCHEMBL2965583 0.75 AKR1C3 (0.53) CASP7G6PDCASP6KDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7781430-B2 Benzoxazole carboxamides for treating CINV and IBS-D ALBANY MOLECULAR RESEARCH, INC. (US) 2010-08-24 US disclosed
US-20080108609-A1 Benzoxazole Carboxamides For Treating CINV and IBS-D AMR TECHNOLOGY, INC. (US) 2008-05-08 US disclosed
CN-101160307-A Benzoxazole carboxamides for the treatment of CINV and IBS-D AMR TECHNOLOGY INC (US) 2008-04-09 CN disclosed
US-7307094-B2 Benzoxazole carboxamides for treating CINV and IBS-D AMR TECHNOLOGY, INC. (US) 2007-12-11 US disclosed
EP-1853597-A1 BENZOXAZOLE CARBOXAMIDES FOR TREATING CINV AND IBS-D AMR Technology, Inc. (US) 2007-11-14 EP disclosed
WO-2006089100-A1 BENZOXAZOLE CARBOXAMIDES FOR TREATING CINV AND IBS-D AMR TECHNOLOGY, INC. (US) 2006-08-24 WO disclosed
US-20060183769-A1 Benzoxazole carboxamides for treating CINV and IBS-D AMR TECHNOLOGY, INC. (US) 2006-08-17 US 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-20080108609-A1 Benzoxazole Carboxamides For Treating CINV and IBS-D HTR3E, BRS3, HTR3A CASP7 1387/4885G6PD 3257/4885CASP6 2134/4885
US-20060183769-A1 Benzoxazole carboxamides for treating CINV and IBS-D HTR3E, BRS3, HTR3A CASP7 1387/4885G6PD 3257/4885CASP6 2134/4885

“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.