SCHEMBL6715984

SCHEMBL6715984

COc1cc(OC)c(CNC(=O)c2cccc([N+](=O)[O-])c2O)c(OC)c1

nearest known ligand 0.57

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HPGD P15428 5/20 0.57
CRHBP P24387 2/20 0.56
CRHR2 Q13324 2/20 0.56
G6PD P11413 1/20 0.56
PTPN1 P18031 1/20 0.49
EZH2 Q15910 1/20 0.47
SMN1; SMN2 Q16637 3/20 0.46
KDM4E B2RXH2 1/20 0.46
HTT P42858 3/20 0.46
ALDH1A1 P00352 2/20 0.45
P2RX1 P51575 1/20 0.45
GAA P10253 1/20 0.45
PKM P14618 1/20 0.45
POLB P06746 1/20 0.45
MAPK1 P28482 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
SCHEMBL3208528 0.82 HPGD (0.66) HPGDSMN1; SMN2KDM4EHTTALDH1A1
SCHEMBL16840300 0.77 HPGD (0.69) HPGDSMN1; SMN2HTTALDH1A1GAA
SCHEMBL6005231 0.76 HPGD (0.66) HPGDPTPN1SMN1; SMN2KDM4EHTT
SCHEMBL27504229 0.75 RAB9A (0.67) CRHBPCRHR2G6PDSMN1; SMN2ALDH1A1
SCHEMBL3213334 0.75 HPGD (0.50) HPGDSMN1; SMN2KDM4EHTTALDH1A1
SCHEMBL3198208 0.75 POLB (0.57) HPGDCRHBPCRHR2G6PDSMN1; SMN2
SCHEMBL7159826 0.75 MEN1 (0.60) HPGDCRHBPCRHR2G6PDSMN1; SMN2
SCHEMBL12260755 0.74 CRHBP (0.62) HPGDCRHBPCRHR2G6PDSMN1; SMN2
SCHEMBL7160222 0.74 HPGD (0.62) HPGDCRHBPCRHR2HTTALDH1A1
SCHEMBL7162767 0.74 CRHBP (0.73) CRHBPCRHR2G6PDSMN1; SMN2HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040235908-A1 3,4-Di-substituted cyclobutene-1,2-diones as CXC-chemokine receptor antagonists SCHERING CORPORATION 2004-11-25 US disclosed
US-20030204085-A1 3, 4-Di-substituted cyclobutene-1,2-diones as CXC-chemokine receptor antagonists PHARMACOPEIA, INC. 2003-10-30 US disclosed
EP-1355875-A1 3,4-DI-SUBSTITUTED CYCLOBUTENE-1, 2-DIONES AS CXC CHEMOKINE RECEPTOR ANTAGONISTS SCHERING CORPORATION (US) 2003-10-29 EP disclosed
US-20030097004-A1 3,4-Di-substituted cyclobutene-1,2-diones as CXC chemokine receptor antagonists SCHERING CORPORATION 2003-05-22 US disclosed
WO-2002076926-A1 3,4-DI-SUBSTITUTED CYCLOBUTENE-1, 2-DIONES AS CXC CHEMOKINE RECEPTOR ANTAGONISTS SCHERING CORPORATION (US) 2002-10-03 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 (3 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-20040235908-A1 3,4-Di-substituted cyclobutene-1,2-diones as CXC-chemokine receptor antagonists CCR1, CXCR1, ACKR3 HPGD 154/4885CRHBP 289/4885CRHR2 124/4885
US-20030097004-A1 3,4-Di-substituted cyclobutene-1,2-diones as CXC chemokine receptor antagonists CCR1, ACKR3, CXCR1 HPGD 123/4885CRHBP 326/4885CRHR2 104/4885
US-20030204085-A1 3, 4-Di-substituted cyclobutene-1,2-diones as CXC-chemokine receptor antagonists CCR1, CXCR1, ACKR3 HPGD 154/4885CRHBP 289/4885CRHR2 124/4885

“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.