SCHEMBL56832

SCHEMBL56832

O=C(NC(CCP(=O)(O)OCCl)C(=O)OCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.55

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 2/20 0.53
HDAC2 Q92769 2/20 0.53
CTSL P07711 6/20 0.49
TGM2 P21980 1/20 0.47
ITGA4 P13612 1/20 0.44
ITGB7 P26010 1/20 0.44
P2RX7 Q99572 1/20 0.43

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
SCHEMBL57804 0.90 KYNU (0.48) CTSL
SCHEMBL56757 0.85 HDAC1 (0.51) HDAC1HDAC2CTSLTGM2ITGA4
SCHEMBL56268 0.83 HDAC1 (0.54) HDAC1HDAC2CTSLTGM2P2RX7
SCHEMBL56465 0.82 PPARA (0.52) CTSL
SCHEMBL56738 0.81 HDAC1 (0.46) HDAC1HDAC2CTSLTGM2ITGA4
SCHEMBL8433892 0.80 CTSL (0.62) HDAC1HDAC2CTSLTGM2ITGA4
SCHEMBL8436808 0.80 CTSL (0.62) HDAC1HDAC2CTSLTGM2ITGA4
SCHEMBL8433969 0.80 CTSL (0.62) HDAC1HDAC2CTSLTGM2ITGA4
SCHEMBL57134 0.80 POLB (0.48) CTSL
SCHEMBL8435352 0.80 HDAC1 (0.63) HDAC1HDAC2CTSLTGM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8129557-B2 Phosphonic acid diester derivative and method for producing thereof Nagai, Kazuhiro (JP) 2012-03-06 US disclosed
US-20090163725-A1 PHOSPHONIC ACID DIESTER DERIVATIVE AND METHOD FOR PRODUCING THEREOF HIRATAKE, GOU (JP) 2009-06-25 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 (1 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-20090163725-A1 PHOSPHONIC ACID DIESTER DERIVATIVE AND METHOD FOR PRODUCING THEREOF PPA1, G6PD, PHOSPHO1 HDAC1 3626/4885HDAC2 3661/4885CTSL 3139/4885

“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.