SCHEMBL3607727

SCHEMBL3607727

O=C(O)c1sc(Nc2ccc(Br)cc2[N+](=O)[O-])cc1OCc1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CTSV O60911 5/20 0.48
CTSL P07711 5/20 0.48
CYP19A1 P11511 4/20 0.44
MAPT P10636 3/20 0.42
MYC P01106 1/20 0.42
MAX P61244 1/20 0.42
PPIA P62937 1/20 0.41
AKR1C3 P42330 1/20 0.40
AKR1C2 P52895 1/20 0.40
HCAR3 P49019 1/20 0.40
ALDH1A1 P00352 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
PKM P14618 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
LRRK2 Q5S007 1/20 0.38

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
SCHEMBL3607732 1.00 CTSV (0.48) CTSVCTSLCYP19A1MAPTMYC
SCHEMBL3255304 0.92 CTSV (0.44) CTSVCTSLCYP19A1MAPTMYC
SCHEMBL4279062 0.82 CTSV (0.52) CTSVCTSLCYP19A1MAPTMYC
SCHEMBL4279066 0.82 CTSV (0.52) CTSVCTSLCYP19A1MAPTMYC
SCHEMBL4633263 0.80 CTSV (0.44) CTSVCTSLCYP19A1MAPTMYC
SCHEMBL4407305 0.80 CTSV (0.42) CTSVCTSLCYP19A1MAPTMYC
SCHEMBL3256473 0.80 LRRK2 (0.47) CTSVCTSLCYP19A1MAPTMYC
SCHEMBL3256470 0.80 LRRK2 (0.47) CTSVCTSLCYP19A1MAPTMYC
SCHEMBL3567289 0.77 PKM (0.39) MAPTAKR1C3AKR1C2HCAR3ALDH1A1
SCHEMBL3567288 0.77 PKM (0.39) MAPTAKR1C3AKR1C2HCAR3ALDH1A1

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-20100075960-A1 BENZIMIDAZOLE THIOPHENE COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2010-03-25 US disclosed
US-20090326029-A1 NON-CYCLIC SUBSTITUTED BENZIMIDAZOLE THIOPHENE BENZYL ETHER COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2009-12-31 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-20080300247-A1 Benzimidazole Thiophene Compounds KUNTZ KEVIN 2008-12-04 US disclosed
US-20080249301-A1 Regioselective Process for Preparing Benzimidazole Thiophenes SMITHKLINE BEECHAM CORPORATION 2008-10-09 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 (5 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-20090326029-A1 NON-CYCLIC SUBSTITUTED BENZIMIDAZOLE THIOPHENE BENZYL ETHER COMPOUNDS CYP3A4, CYP2C8, ABCB1 CTSV 2226/4885CTSL 2856/4885CYP19A1 855/4885
US-20090124615-A9 Benzimidazole Thiophene Compounds ABCB1, CYP3A5, ABCG2 CTSV 1741/4885CTSL 2218/4885CYP19A1 1755/4885
US-20080300247-A1 Benzimidazole Thiophene Compounds ABCB1, CYP3A5, ABCG2 CTSV 1741/4885CTSL 2218/4885CYP19A1 1755/4885
US-20100075960-A1 BENZIMIDAZOLE THIOPHENE COMPOUNDS ABCB1, CYP3A5, CYP3A4 CTSV 2364/4885CTSL 2801/4885CYP19A1 1722/4885
US-20080249301-A1 Regioselective Process for Preparing Benzimidazole Thiophenes CYP3A4, CYP2C19, CYP2B6 CTSV 1982/4885CTSL 2608/4885CYP19A1 183/4885

“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.