SCHEMBL4757955

SCHEMBL4757955

CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C)cc1)n2C)c1ccccn1

nearest known ligand 0.87

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NQO2 P16083 2/20 0.87
F2 P00734 17/20 0.74
NR1I2 O75469 1/20 0.74
ADORA3 P0DMS8 1/20 0.74
SLC6A2 P23975 1/20 0.74
AGTR1 P30556 1/20 0.74
SLC6A3 Q01959 1/20 0.74
SCN5A Q14524 1/20 0.74
SLC22A2 O15244 1/20 0.72
F10 P00742 1/20 0.72
PLG P00747 1/20 0.72
PLAT P00750 1/20 0.72
PROC P04070 1/20 0.72
HPN P05981 1/20 0.72
PRSS1 P07477 1/20 0.72
PRSS2 P07478 1/20 0.72
PRSS3 P35030 1/20 0.72
SLC47A2 Q86VL8 1/20 0.72
SLC47A1 Q96FL8 1/20 0.72
HDAC6 Q9UBN7 1/20 0.54

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
SCHEMBL15746440 0.95 NQO2 (0.84) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL28407707 0.95 NQO2 (0.86) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL14696884 0.95 NQO2 (0.86) NQO2F2NR1I2ADORA3SLC6A2
Hydrochloric Acid SCHEMBL14696875 0.94 NQO2 (0.85) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL14696907 0.94 NQO2 (0.90) NQO2F2NR1I2ADORA3SLC6A2
Dabigatran Ethyl Ester SCHEMBL29943705 0.93 NQO2 (1.00) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL4757949 0.93 NQO2 (0.89) NQO2F2NR1I2ADORA3SLC6A2
Dabigatran Ethyl Ester SCHEMBL3027080 0.93 NQO2 (1.00) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL10048254 0.93 NQO2 (0.89) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL21451627 0.93 NQO2 (0.85) NQO2F2NR1I2ADORA3SLC6A2

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-20170050948-A1 Process for the Synthesis of Dabigatran Etexilate and Its Intermediates BIOPHORE INDIA PHARMACEUTICALS PVT. LTD. (IN) 2017-02-23 US disclosed
US-20170050948-A1 Process for the Synthesis of Dabigatran Etexilate and Its Intermediates BIOPHORE INDIA PHARMACEUTICALS PVT. LTD. (IN) 2017-02-23 US disclosed
US-20150246900-A1 Process for the Synthesis of Dabigatran and Its Intermediates Biophore India Pharmeuticals PVT. Ltd. (IN) 2015-09-03 US disclosed
US-8455650-B2 Benzimidazole derivative BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-04 US disclosed
US-8455650-B2 Benzimidazole derivative BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-04 US disclosed
US-8394961-B2 Method for the preparation of dabigatran ZENTIVA K.S. (CZ) 2013-03-12 US disclosed
US-8394961-B2 Method for the preparation of dabigatran ZENTIVA K.S. (CZ) 2013-03-12 US disclosed
US-20120116089-A1 BENZIMIDAZOLE DERIVATIVE BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-10 US disclosed
US-8119810-B2 Process for the preparation of a benzimidazole derivative BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-21 US disclosed
US-20110306640-A1 DABIGATRAN IN TUMOUR THERAPY BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-12-15 US disclosed
US-20100099882-A1 PROCESS FOR THE PREPARATION OF A BENZIMIDAZOLE DERIVATIVE BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-22 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-20100099882-A1 PROCESS FOR THE PREPARATION OF A BENZIMIDAZOLE DERIVATIVE TFPI, CYP3A4, CYP2E1 NQO2 669/4885F2 22/4885NR1I2 1262/4885
US-20120116089-A1 BENZIMIDAZOLE DERIVATIVE CYP3A4, TFPI, CYP2E1 NQO2 361/4885F2 23/4885NR1I2 547/4885
US-20110306640-A1 DABIGATRAN IN TUMOUR THERAPY TFPI, VHL, VKORC1 NQO2 521/4885F2 12/4885NR1I2 1541/4885
US-20170050948-A1 Process for the Synthesis of Dabigatran Etexilate and Its Intermediates TFPI, F7, F9 NQO2 911/4885F2 9/4885NR1I2 2773/4885
US-20150246900-A1 Process for the Synthesis of Dabigatran and Its Intermediates TFPI, VKORC1, VKORC1L1 NQO2 334/4885F2 6/4885NR1I2 1836/4885

“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.