SCHEMBL541077

SCHEMBL541077

COC(OC)c1ccc(I)c([N+](=O)[O-])c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 1/20 0.46
ALDH1A1 P00352 6/20 0.37
TDP1 Q9NUW8 2/20 0.37
CYP3A4 P08684 2/20 0.35
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
HTT P42858 2/20 0.35
TSHR P16473 1/20 0.35
LMNA P02545 1/20 0.35
MAPT P10636 2/20 0.34
GAA P10253 1/20 0.34
KDM4E B2RXH2 1/20 0.33
ALOX15 P16050 1/20 0.33
PRKDC P78527 1/20 0.33
HSD17B10 Q99714 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
ADRB2 P07550 1/20 0.33
GRM8 O00222 3/20 0.33
GRM4 Q14833 3/20 0.33
GRM6 O15303 2/20 0.33

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
SCHEMBL11838138 0.83 ALDH1A1 (0.51) ALDH1A1TDP1CYP3A4MEN1KMT2A
SCHEMBL7383304 0.81 ALDH1A1 (0.51) ALDH1A1TDP1MEN1KMT2AHTT
SCHEMBL31347515 0.81 ALDH1A1 (0.51) ALDH1A1TDP1CYP3A4MEN1KMT2A
SCHEMBL4735451 0.80 PDK1 (0.49) ALDH1A1TDP1CYP3A4MEN1KMT2A
SCHEMBL16956870 0.79 PARP1 (0.46) PARP1ALDH1A1TDP1CYP3A4MEN1
SCHEMBL7828890 0.79 ALDH1A1 (0.51) ALDH1A1TDP1CYP3A4KMT2AHTT
SCHEMBL2490861 0.78 TDP1 (0.53) ALDH1A1TDP1CYP3A4MEN1KMT2A
SCHEMBL14568010 0.78 TSHR (0.38) ALDH1A1TDP1CYP3A4HTTTSHR
SCHEMBL8185669 0.78 GPR35 (0.51) ALDH1A1TDP1CYP3A4TSHRLMNA
SCHEMBL29465814 0.78 TDP1 (0.53) ALDH1A1TDP1CYP3A4MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8735586-B2 Regioselective copper catalyzed synthesis of benzimidazoles and azabenzimidazoles SANOFI (FR) 2014-05-27 US disclosed
US-8188282-B2 Regioselective palladium catalyzed synthesis of benzimidazoles and azabenzimidazoles SANOFI-AVENTIS (FR) 2012-05-29 US disclosed
EP-2044033-B1 A REGIOSELECTIVE PALLADIUM CATALYZED SYNTHESIS OF BENZIMIDAZOLES AND AZABENZIMIDAZOLES SANOFI SA (FR) 2012-02-08 EP disclosed
EP-2173721-B1 A REGIOSELECTIVE COPPER CATALYZED SYNTHESIS OF BENZIMIDAZOLES AND AZABENZIMIDAZOLES SANOFI SA (FR) 2011-12-28 EP disclosed
US-20100261909-A1 Regioselective copper catalyzed synthesis of benzimidazoles and azabenzimidazoles SANOFI-AVENTIS (FR) 2010-10-14 US disclosed
EP-2173721-A1 A REGIOSELECTIVE COPPER CATALYZED SYNTHESIS OF BENZIMIDAZOLES AND AZABENZIMIDAZOLES Sanofi-Aventis (FR) 2010-04-14 EP disclosed
US-20090203912-A1 Regioselective palladium catalyzed synthesis of benzimidazoles and azabenzimidazoles SANOFI-AVENTIS (FR) 2009-08-13 US disclosed
EP-2044033-A1 A REGIOSELECTIVE PALLADIUM CATALYZED SYNTHESIS OF BENZIMIDAZOLES AND AZABENZIMIDAZOLES Sanofi-Aventis (FR) 2009-04-08 EP disclosed
WO-2009000413-A1 A REGIOSELECTIVE COPPER CATALYZED SYNTHESIS OF BENZIMIDAZOLES AND AZABENZIMIDAZOLES SANOFI-AVENTIS (FR) 2008-12-31 WO disclosed
WO-2008009348-A1 A REGIOSELECTIVE PALLADIUM CATALYZED SYNTHESIS OF BENZIMIDAZOLES AND AZABENZIMIDAZOLES SANOFI-AVENTIS (FR) 2008-01-24 WO disclosed
EP-1878724-A1 A regioselective palladium catalyzed synthesis of benzimidazoles and azabenzimidazoles sanofi-aventis (FR) 2008-01-16 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 (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-20100261909-A1 Regioselective copper catalyzed synthesis of benzimidazoles and azabenzimidazoles AZI2, NISCH, UQCRB PARP1 694/4885ALDH1A1 97/4885TDP1 3404/4885
US-20090203912-A1 Regioselective palladium catalyzed synthesis of benzimidazoles and azabenzimidazoles DDT, NIT2, PADI1 PARP1 1483/4885ALDH1A1 182/4885TDP1 2194/4885

“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.