SCHEMBL4453688

SCHEMBL4453688

CC(C)CN(C)c1cccc(Oc2ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c2)c1

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CETP P11597 5/20 0.36
GHSR Q92847 1/20 0.34
MMP13 P45452 1/20 0.34
ALDH1A1 P00352 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
NPY5R Q15761 1/20 0.33
HSD17B1 P14061 2/20 0.33
HSD17B2 P37059 2/20 0.33
AURKA O14965 1/20 0.33
RPS6KB1 P23443 1/20 0.33
ITGB1 P05556 1/20 0.32
ITGA4 P13612 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
BRD4 O60885 1/20 0.32
KDM4E B2RXH2 1/20 0.32
BCL2 P10415 1/20 0.32
KMT2A Q03164 1/20 0.31

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
SCHEMBL6543697 0.87 MAPT (0.38) MMP13ALDH1A1SMN1; SMN2HSD17B1HSD17B2
SCHEMBL4450077 0.85 HSD17B1 (0.35) CETPMMP13HSD17B1HSD17B2ITGB1
SCHEMBL6543839 0.83 MAPT (0.40) GHSRMMP13ALDH1A1SMN1; SMN2NPY5R
SCHEMBL6544430 0.83 MMP13 (0.42) MMP13ALDH1A1SMN1; SMN2NPY5RNPSR1
SCHEMBL5014169 0.83 GHSR (0.36) GHSRMMP13ALDH1A1NPY5RKMT2A
SCHEMBL3487106 0.82 HSD17B1 (0.44) ALDH1A1SMN1; SMN2HSD17B1HSD17B2KDM4E
SCHEMBL4447092 0.81 TBXA2R (0.42) GHSRMMP13ALDH1A1SMN1; SMN2NPSR1
SCHEMBL27782513 0.81 SIRT5 (0.42) GHSRMMP13ALDH1A1SMN1; SMN2KDM4E
SCHEMBL4450704 0.81 ALDH1A1 (0.48) GHSRMMP13ALDH1A1SMN1; SMN2NPY5R
SCHEMBL4447217 0.81 MEN1 (0.40) GHSRMMP13NPY5RKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130183297-A1 METHOD OF TREATING CANCERS AND A PHARMACEUTICAL COMPOSITION THAT MAY BE USED IN PRACTICING SAID METHOD DAIICHI SANKYO COMPANY, LIMITED (JP) 2013-07-18 US disclosed
US-20120263716-A1 METHOD OF TREATING CANCERS AND A PHARMACEUTICAL COMPOSITION THAT MAY BE USED IN PRACTICING SAID METHOD DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-10-18 US disclosed
US-20120258991-A1 METHOD OF TREATING A CANCER BY ADMINISTERING A SPECIFIED DRUG DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-10-11 US disclosed
US-8263631-B2 Anti-cancer pharmaceutical compositions and methods for treating patients with cancer DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-09-11 US disclosed
US-20090028868-A1 Anti-cancer pharmaceutical compositions and methods for treating patients with cancer DAIICHI SANKYO COMPANY, LIMITED (JP) 2009-01-29 US disclosed
EP-1982718-A1 ANTI-CANCER PHARMACEUTICAL COMPOSITION Daiichi Sankyo Company, Limited (JP) 2008-10-22 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 (4 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-20120258991-A1 METHOD OF TREATING A CANCER BY ADMINISTERING A SPECIFIED DRUG RNASE1, MCL1, EWSR1 CETP 3763/4885GHSR 2098/4885MMP13 1507/4885
US-20120263716-A1 METHOD OF TREATING CANCERS AND A PHARMACEUTICAL COMPOSITION THAT MAY BE USED IN PRACTICING SAID METHOD EGFR, ABL1, ERBB2 CETP 1391/4885GHSR 2888/4885MMP13 1877/4885
US-20090028868-A1 Anti-cancer pharmaceutical compositions and methods for treating patients with cancer EGFR, ERBB2, KDR CETP 2826/4885GHSR 309/4885MMP13 336/4885
US-20130183297-A1 METHOD OF TREATING CANCERS AND A PHARMACEUTICAL COMPOSITION THAT MAY BE USED IN PRACTICING SAID METHOD EGFR, ABL1, ERBB2 CETP 1391/4885GHSR 2888/4885MMP13 1877/4885

“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.