SCHEMBL3250751

SCHEMBL3250751

COC(=O)c1sc(Nc2ccc(OC(F)(F)F)cc2[N+](=O)[O-])cc1O[C@H](C)c1ccccc1Cl

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 6/20 0.40
KMT2A Q03164 6/20 0.40
ALDH1A1 P00352 6/20 0.40
MAPT P10636 5/20 0.40
NPSR1 Q6W5P4 3/20 0.40
TDP1 Q9NUW8 2/20 0.40
POLB P06746 1/20 0.40
OPRK1 P41145 1/20 0.40
AKR1C3 P42330 3/20 0.39
AKR1C2 P52895 3/20 0.39
RAB9A P51151 3/20 0.39
PLK1 P53350 3/20 0.38
PLK3 Q9H4B4 3/20 0.38
NPC1 O15118 2/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
MAPK1 P28482 1/20 0.36
AKR1B10 O60218 1/20 0.36
AKR1B1 P15121 1/20 0.36
AKR1C4 P17516 1/20 0.36
AKR1C1 Q04828 1/20 0.36

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
SCHEMBL3265422 1.00 MEN1 (0.40) MEN1KMT2AALDH1A1MAPTNPSR1
SCHEMBL4354043 0.94 AKR1C3 (0.41) MEN1KMT2AALDH1A1MAPTNPSR1
SCHEMBL4354039 0.94 AKR1C3 (0.41) MEN1KMT2AALDH1A1MAPTNPSR1
SCHEMBL3146777 0.87 PKM (0.41) MEN1KMT2AALDH1A1MAPTNPSR1
SCHEMBL3256785 0.87 PLK1 (0.41) MAPTPLK1PLK3TP53CDK2
SCHEMBL3254457 0.85 ALDH1A1 (0.38) MEN1KMT2AALDH1A1MAPTNPSR1
SCHEMBL5582470 0.80 AKR1B10 (0.39) MEN1KMT2AALDH1A1MAPTTDP1
SCHEMBL2982204 0.80 AKR1B10 (0.39) MEN1KMT2AALDH1A1MAPTTDP1
SCHEMBL4778390 0.80 PLK1 (0.38) ALDH1A1MAPTAKR1C3AKR1C2RAB9A
SCHEMBL3148252 0.80 PLK1 (0.38) ALDH1A1MAPTAKR1C3AKR1C2RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2032563-B1 BENZIMIDAZOL SUBSTITUTED THIOPHENE DERIVATIVES WITH ACTIVITY ON PLK GLAXOSMITHKLINE LLC (US) 2010-06-02 EP disclosed
US-20100075960-A1 BENZIMIDAZOLE THIOPHENE COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2010-03-25 US disclosed
US-20100075960-A1 BENZIMIDAZOLE THIOPHENE COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2010-03-25 US disclosed
US-20100075960-A1 BENZIMIDAZOLE THIOPHENE COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2010-03-25 US disclosed
US-7615643-B2 3-[((1R)-1-{2-Chloro-3-[(1-methyl-4-piperidinyl)oxy]phenyl}ethyl)oxy]-5-[5-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-1-yl]-2-thiophenecarboxamide; polo like kinase enzyme inhibitors; anticarcinogenic agents for treating cancer SMITHKLINE BEECHAM CORPORATION (US) 2009-11-10 US disclosed
US-7615643-B2 3-[((1R)-1-{2-Chloro-3-[(1-methyl-4-piperidinyl)oxy]phenyl}ethyl)oxy]-5-[5-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-1-yl]-2-thiophenecarboxamide; polo like kinase enzyme inhibitors; anticarcinogenic agents for treating cancer SMITHKLINE BEECHAM CORPORATION (US) 2009-11-10 US disclosed
US-7615643-B2 3-[((1R)-1-{2-Chloro-3-[(1-methyl-4-piperidinyl)oxy]phenyl}ethyl)oxy]-5-[5-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-1-yl]-2-thiophenecarboxamide; polo like kinase enzyme inhibitors; anticarcinogenic agents for treating cancer SMITHKLINE BEECHAM CORPORATION (US) 2009-11-10 US disclosed
US-20090124615-A9 Benzimidazole Thiophene Compounds KUNTZ KEVIN 2009-05-14 US disclosed
US-20090124615-A9 Benzimidazole Thiophene Compounds KUNTZ KEVIN 2009-05-14 US disclosed
US-20090124615-A9 Benzimidazole Thiophene Compounds KUNTZ KEVIN 2009-05-14 US disclosed
US-20080300247-A1 Benzimidazole Thiophene Compounds KUNTZ KEVIN 2008-12-04 US disclosed
US-20080300247-A1 Benzimidazole Thiophene Compounds KUNTZ KEVIN 2008-12-04 US disclosed
US-20080300247-A1 Benzimidazole Thiophene Compounds KUNTZ KEVIN 2008-12-04 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-20090124615-A9 Benzimidazole Thiophene Compounds ABCB1, CYP3A5, ABCG2 MEN1 2647/4885KMT2A 2733/4885ALDH1A1 1060/4885
US-20080300247-A1 Benzimidazole Thiophene Compounds ABCB1, CYP3A5, ABCG2 MEN1 2647/4885KMT2A 2733/4885ALDH1A1 1060/4885
US-20100075960-A1 BENZIMIDAZOLE THIOPHENE COMPOUNDS ABCB1, CYP3A5, CYP3A4 MEN1 2423/4885KMT2A 1903/4885ALDH1A1 1467/4885

“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.