SCHEMBL12396376

SCHEMBL12396376

CN=C1c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSP90AA1 P07900 1/20 0.45
ALDH1A1 P00352 5/20 0.44
CYP3A4 P08684 1/20 0.44
HKDC1 Q2TB90 1/20 0.44
GPR35 Q9HC97 4/20 0.43
MAPT P10636 4/20 0.42
KMT2A Q03164 3/20 0.42
KDM4E B2RXH2 3/20 0.42
TDP1 Q9NUW8 3/20 0.42
MEN1 O00255 2/20 0.42
TTR P02766 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2C9 P11712 1/20 0.42
HPGD P15428 1/20 0.42
ALOX15 P16050 1/20 0.42
ALOX12 P18054 1/20 0.42
MAPK1 P28482 1/20 0.42
RECQL P46063 1/20 0.42
PMP22 Q01453 1/20 0.42
HIF1A Q16665 1/20 0.42

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
SCHEMBL16601627 0.81 HSP90AA1 (0.64) HSP90AA1ALDH1A1CYP3A4GPR35MAPT
SCHEMBL16656170 0.81 HSP90AA1 (0.64) HSP90AA1ALDH1A1CYP3A4GPR35MAPT
SCHEMBL16656172 0.77 HSP90AA1 (0.47) HSP90AA1ALDH1A1CYP3A4HKDC1GPR35
SCHEMBL2822069 0.76 ALDH1A1 (0.58) ALDH1A1CYP3A4GPR35MAPTKMT2A
SCHEMBL12943154 0.76 ALDH1A1 (0.46) ALDH1A1CYP3A4HKDC1GPR35MAPT
SCHEMBL14389444 0.75 HSP90AA1 (0.53) HSP90AA1ALDH1A1CYP3A4HKDC1GPR35
SCHEMBL29435119 0.73 HKDC1 (0.65) ALDH1A1CYP3A4HKDC1GPR35MAPT
SCHEMBL74588 0.73 HKDC1 (0.65) ALDH1A1CYP3A4HKDC1GPR35MAPT
SCHEMBL16556324 0.71 HPRT1 (0.48) HSP90AA1ALDH1A1CYP3A4HKDC1GPR35
SCHEMBL31493944 0.71 TDP1 (0.50) ALDH1A1CYP3A4HKDC1GPR35MAPT

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-8779138-B2 Camptothecin derivatives as chemoradiosensitizing agents Sutter West Bay Hospital (US) 2014-07-15 US disclosed
US-8563537-B2 Camptothecin derivatives as chemoradiosensitizing agents Sutter West Bay Hospital (US) 2013-10-22 US disclosed
US-20110184009-A1 CAMPTOTHECIN DERIVATIVES AS CHEMORADIOSENSITIZING AGENTS SUTTER WEST BAY HOSPITALS, DBA CALIFORNIA PACIFIC MEDICAL CENTER 2011-07-28 US disclosed
US-7875602-B2 Camptothecin-based compounds are modified by positioning at least one electron-affinic group around the camptothecin structure to enhance their value in cancer treatment in combination with radiotherapy; less toxic SUTTER WEST BAY HOSPITALS (US) 2011-01-25 US disclosed
US-20080318873-A1 CAMPTOTHECIN DERIVATIVES AS CHEMORADIOSENSITIZING AGENTS CALIFORNIA PACIFIC MEDICAL CENTER 2008-12-25 US disclosed
US-20070093432-A1 Camptothecin derivatives as chemoradiosensitizing agents CALIFORNIA PACIFIC MEDICAL CENTER 2007-04-26 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 (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-20070093432-A1 Camptothecin derivatives as chemoradiosensitizing agents ERCC2, CHEK1, ERCC4 HSP90AA1 411/4885ALDH1A1 2656/4885CYP3A4 4792/4885
US-20110184009-A1 CAMPTOTHECIN DERIVATIVES AS CHEMORADIOSENSITIZING AGENTS ERCC2, CHEK1, ERCC4 HSP90AA1 411/4885ALDH1A1 2656/4885CYP3A4 4792/4885
US-20080318873-A1 CAMPTOTHECIN DERIVATIVES AS CHEMORADIOSENSITIZING AGENTS ERCC2, CHEK1, ERCC4 HSP90AA1 411/4885ALDH1A1 2656/4885CYP3A4 4792/4885

“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.