SCHEMBL6776027

SCHEMBL6776027

CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CSc1ccc(C#N)cc1)n2C)c1ccccc1

nearest known ligand 0.49

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
NQO2 P16083 1/20 0.49
HDAC6 Q9UBN7 2/20 0.49
F2 P00734 16/20 0.48
NR1I2 O75469 1/20 0.43
ADORA3 P0DMS8 1/20 0.43
SLC6A2 P23975 1/20 0.43
AGTR1 P30556 1/20 0.43
SLC6A3 Q01959 1/20 0.43
SCN5A Q14524 1/20 0.43
ITK Q08881 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
Hydrochloric Acid SCHEMBL6898734 0.88 NQO2 (0.61) NQO2F2
SCHEMBL6785308 0.88 F2 (0.59) NQO2HDAC6F2NR1I2ADORA3
SCHEMBL6781239 0.88 F2 (0.57) NQO2HDAC6F2NR1I2ADORA3
SCHEMBL6782647 0.87 HDAC6 (0.53) NQO2HDAC6F2NR1I2ADORA3
SCHEMBL6778568 0.87 HDAC6 (0.45) NQO2HDAC6F2NR1I2ADORA3
SCHEMBL6779794 0.86 NQO2 (0.46) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL6781845 0.86 NQO2 (0.65) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL6784845 0.84 HDAC6 (0.58) NQO2HDAC6F2NR1I2ADORA3
SCHEMBL8028179 0.84 F2 (0.50) NQO2HDAC6F2NR1I2ADORA3
SCHEMBL6775922 0.82 KMT2A (0.38) NQO2F2ITK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6710055-B2 INDOLE AND BENZIMIDAZOLE ANTITHROMBOTIC COMPOUNDS, SUCH AS 1-METHYL-2-(N-AMIDINOPHENYL)-AMINOMETHYL)-5-(N-(HYDROXYCARBO QUINOLINE-8-SULFONYLAMINO)-INDOLE BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2004-03-23 US disclosed
US-20030004181-A1 Disubstituted bicyclic heterocycles, the preparation thereof, and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-01-02 US disclosed
US-6469039-B1 BENZIMIDAZOLES; THROMBIN- INHIBITING ACTIVITY AND THE EFFECT OF EXTENDING THROMBIN TIME BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-10-22 US disclosed
US-6414008-B1 CYNAO- OR AMIDINE-SUBSTITUTED BENZIMIDAZOLES, BENOTHIAZOLES, OR BENZOXAZOLES; 2-(N-(4-AMIDINOPHENYL)AMINOMETHYL)BENZOTHIAZOLES; 2-((4-CYANOPHENYL)OXYMETHYL)IMIDAZOL(4,5-B)PYRIDINES; ANTITHROMBOTICS BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-07-02 US disclosed
US-6087380-A ANTITHROMBOTIC BENZIMIDAZOLES; ANTICOAGULANTS; 2-(N-(4-AMIDINOPHENYL)-AMINOMETHYL)-BENZIMIDAZOL-5-YL-CARBOXYLIC ACIDS BOEHRINGER INGELHEIM PHARMA KG (DE) 2000-07-11 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 (1 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-20030004181-A1 Disubstituted bicyclic heterocycles, the preparation thereof, and their use as pharmaceutical compositions F2, TFPI, FGB NQO2 717/4885HDAC6 3755/4885F2 1/4885

“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.