SCHEMBL7750945

SCHEMBL7750945

COC(=O)C(C#N)c1cc(Cl)c([N+](=O)[O-])cc1Cl

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.42
VCAM1 P19320 3/20 0.41
CHEK1 O14757 1/20 0.39
MAPT P10636 2/20 0.38
HPGD P15428 2/20 0.38
LMNA P02545 2/20 0.38
RAF1 P04049 1/20 0.38
MAPK1 P28482 1/20 0.38
GFER P55789 1/20 0.38
PAX8 Q06710 1/20 0.38
MERTK Q12866 2/20 0.37
BRAF P15056 1/20 0.37
CYP3A4 P08684 1/20 0.36
F2 P00734 1/20 0.36
PRSS1 P07477 1/20 0.36
PRSS2 P07478 1/20 0.36
PRSS3 P35030 1/20 0.36
GAA P10253 1/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 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
SCHEMBL7749462 0.91 ALDH1A1 (0.43) ALDH1A1VCAM1CHEK1MAPTHPGD
SCHEMBL7744995 0.89 ALDH1A1 (0.39) ALDH1A1VCAM1CHEK1MAPTHPGD
SCHEMBL7749634 0.84 ALDH1A1 (0.39) ALDH1A1VCAM1CHEK1MAPTHPGD
SCHEMBL4850984 0.81 ALDH1A1 (0.47) ALDH1A1VCAM1MAPTLMNAMAPK1
SCHEMBL1803059 0.77 ALDH1A1 (0.67) ALDH1A1MAPTHPGDLMNAMAPK1
SCHEMBL14627171 0.77 ALDH1A1 (0.42) ALDH1A1VCAM1MAPTLMNAMAPK1
SCHEMBL7681081 0.75 MAPT (0.46) ALDH1A1MAPTLMNAMAPK1MEN1
SCHEMBL4855450 0.75 ALDH1A1 (0.47) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL6881776 0.75 ALDH1A1 (0.44) ALDH1A1MAPTMAPK1MEN1KMT2A
SCHEMBL7679706 0.74 MAPT (0.46) ALDH1A1MAPTLMNAMAPK1MEN1

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
EP-0781757-B1 Process for the preparation of fluorinated benzoic acids ABBOTT LAB (US) 2001-01-03 EP disclosed
EP-0610384-B1 PROCESS FOR THE PREPARATION OF FLUORINATED BENZOIC ACIDS ABBOTT LAB (US) 1997-09-03 EP disclosed
EP-0781757-A1 Process for the preparation of fluorinated benzoic acids ABBOTT LABORATORIES (US) 1997-07-02 EP disclosed
US-5633399-A Process for the preparation of fluorinated benzoic acids ABBOTT LABORATORIES (US) 1997-05-27 US disclosed
US-5576455-A Process for the preparation of fluorinated benzoic acids ABBOTT LABORATORIES (US) 1996-11-19 US disclosed
EP-0610384-A4 PROCESS FOR THE PREPARATION OF FLUORINATED BENZOIC ACIDS. ABBOTT LAB (US) 1995-01-25 EP disclosed
EP-0610384-A1 PROCESS FOR THE PREPARATION OF FLUORINATED BENZOIC ACIDS. ABBOTT LAB (US) 1994-08-17 EP disclosed
WO-1993009077-A2 PROCESS FOR THE PREPARATION OF FLUORINATED BENZOIC ACIDS ABBOTT LABORATORIES (US) 1993-05-13 WO disclosed