SCHEMBL6779574

SCHEMBL6779574

CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.52
SMN1; SMN2 Q16637 2/20 0.52
MAPK1 P28482 3/20 0.50
HCAR3 P49019 3/20 0.50
KMT2A Q03164 2/20 0.50
MEN1 O00255 1/20 0.50
GAA P10253 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
LMNA P02545 1/20 0.49
CDC25B P30305 1/20 0.49
MAPT P10636 7/20 0.45
KDM4E B2RXH2 2/20 0.45
RAB9A P51151 2/20 0.45
NPC1 O15118 1/20 0.45
PKM P14618 1/20 0.45
CRHBP P24387 1/20 0.45
CRHR2 Q13324 1/20 0.45
POLB P06746 2/20 0.44
THRA P10827 2/20 0.44
THRB P10828 2/20 0.44

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
SCHEMBL505889 0.91 ALDH1A1 (0.57) ALDH1A1SMN1; SMN2MAPK1HCAR3KMT2A
SCHEMBL29276648 0.90 ALDH1A1 (0.46) ALDH1A1SMN1; SMN2MAPK1HCAR3KMT2A
SCHEMBL29276989 0.87 LMNA (0.48) ALDH1A1SMN1; SMN2MAPK1HCAR3KMT2A
SCHEMBL327138 0.86 ALDH1A1 (0.70) ALDH1A1SMN1; SMN2MAPK1HCAR3KMT2A
Bromide SCHEMBL321994 0.85 ALDH1A1 (0.69) ALDH1A1SMN1; SMN2MAPK1HCAR3KMT2A
Hydrochloric Acid SCHEMBL1603191 0.85 ALDH1A1 (0.69) ALDH1A1SMN1; SMN2MAPK1HCAR3KMT2A
SCHEMBL6779617 0.84 SMN1; SMN2 (0.50) ALDH1A1SMN1; SMN2KMT2AMEN1GAA
SCHEMBL27890088 0.84 HCAR3 (0.54) ALDH1A1SMN1; SMN2MAPK1HCAR3KMT2A
SCHEMBL7673483 0.83 ALDH1A1 (0.50) ALDH1A1SMN1; SMN2HCAR3KMT2ALMNA
SCHEMBL27918886 0.82 LMNA (0.52) ALDH1A1SMN1; SMN2MAPK1HCAR3KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170290931-A1 ANTICOAGULANT DERIVATIVES FOR CARDIOVASCULAR IMAGING ELMALEH DAVID R (US) 2017-10-12 US disclosed
US-20170290931-A1 ANTICOAGULANT DERIVATIVES FOR CARDIOVASCULAR IMAGING ELMALEH DAVID R (US) 2017-10-12 US disclosed
WO-2016044645-A1 ANTICOAGULANT DERIVATIVES FOR CARDIOVASCULAR IMAGING ELMALEH DAVID R (US) 2016-03-24 WO disclosed
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 (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-20030004181-A1 Disubstituted bicyclic heterocycles, the preparation thereof, and their use as pharmaceutical compositions F2, TFPI, FGB ALDH1A1 2949/4885SMN1; SMN2 4229/4885MAPK1 2790/4885
US-20170290931-A1 ANTICOAGULANT DERIVATIVES FOR CARDIOVASCULAR IMAGING F3, TFPI, SERPINC1 ALDH1A1 2053/4885SMN1; SMN2 4774/4885MAPK1 2391/4885

“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.