SCHEMBL584707

SCHEMBL584707

CC(=O)Nc1ccc(NCC2CCC(F)(F)CC2)c([N+](=O)[O-])c1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.55
MAPT P10636 11/20 0.47
MAPK1 P28482 3/20 0.47
TDP1 Q9NUW8 1/20 0.47
ALDH3A1 P30838 1/20 0.46
ALDH1A1 P00352 8/20 0.45
MEN1 O00255 3/20 0.45
KMT2A Q03164 3/20 0.45
L3MBTL1 Q9Y468 3/20 0.45
NPSR1 Q6W5P4 2/20 0.45
LMNA P02545 1/20 0.45
KDM4E B2RXH2 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2C9 P11712 1/20 0.42
HPGD P15428 1/20 0.42
CYP2C19 P33261 1/20 0.42
POLB P06746 1/20 0.42
PKM P14618 1/20 0.42
NPC1 O15118 2/20 0.41
RAB9A P51151 2/20 0.41

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
SCHEMBL3915802 0.90 MAPT (0.43) HTTMAPTMAPK1ALDH1A1MEN1
SCHEMBL10048007 0.90 HTT (0.42) HTTMAPTMAPK1TDP1ALDH3A1
SCHEMBL3915803 0.90 MAPT (0.43) HTTMAPTMAPK1ALDH1A1MEN1
SCHEMBL5881710 0.90 HTT (0.64) HTTMAPTMAPK1TDP1ALDH3A1
SCHEMBL10048482 0.90 MAPT (0.44) HTTMAPTMAPK1ALDH1A1MEN1
SCHEMBL3966385 0.87 HTT (0.60) HTTMAPTMAPK1TDP1ALDH3A1
SCHEMBL1609171 0.86 HTT (0.58) HTTMAPTMAPK1TDP1ALDH3A1
SCHEMBL10048290 0.83 MAPK14 (0.39) ALDH1A1NPSR1LMNACYP1A2CYP2C19
SCHEMBL584850 0.82 PTGER4 (0.46) TDP1ALDH1A1NPC1
SCHEMBL585317 0.82 CNR1 (0.45) HTTMAPTMAPK1TDP1ALDH3A1

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1797077-B1 BENZIMIDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING THEM, PREPARATION THEREOF AND USES THEREOF I ASTRAZENECA AB (SE) 2012-02-15 EP disclosed
EP-1797077-B1 BENZIMIDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING THEM, PREPARATION THEREOF AND USES THEREOF I ASTRAZENECA AB (SE) 2012-02-15 EP disclosed
US-20110086853-A1 Therapeutic Compounds BROWN WILLIAM 2011-04-14 US disclosed
US-20110086853-A1 Therapeutic Compounds BROWN WILLIAM 2011-04-14 US disclosed
US-20100022610-A1 New Crystalline Forms BOHLIN MARTIN 2010-01-28 US disclosed
US-20100022610-A1 New Crystalline Forms BOHLIN MARTIN 2010-01-28 US disclosed
US-7615642-B2 Therapeutic compounds ASTRAZENECA AB (SE) 2009-11-10 US disclosed
US-7615642-B2 Therapeutic compounds ASTRAZENECA AB (SE) 2009-11-10 US disclosed
US-20090221657-A1 Compounds, Compositions Containing Them, Preparation Thereof and Uses Thereof I ASTRAZENECA AB (SE) 2009-09-03 US disclosed
US-20090221657-A1 Compounds, Compositions Containing Them, Preparation Thereof and Uses Thereof I ASTRAZENECA AB (SE) 2009-09-03 US disclosed
WO-2007120101-A1 BENZIMIDAZOLE 5-SULFONAMIDE DERIVATIVES AS CANNABINOID 1 (CB1) RECEPTOR LIGANDS ASTRAZENECA AB (SE) 2007-10-25 WO disclosed
WO-2007120101-A1 BENZIMIDAZOLE 5-SULFONAMIDE DERIVATIVES AS CANNABINOID 1 (CB1) RECEPTOR LIGANDS ASTRAZENECA AB (SE) 2007-10-25 WO disclosed
US-20070244092-A1 N-Cyclopropyl-1-{[2-(1,1-difluoroethyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-benzimidazol-5-yl]sulfonyl}-1H-pyrrole-3-carboxamide; for pain management ASTRAZENECA AB (SE) 2007-10-18 US disclosed
US-20070244092-A1 N-Cyclopropyl-1-{[2-(1,1-difluoroethyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-benzimidazol-5-yl]sulfonyl}-1H-pyrrole-3-carboxamide; for pain management ASTRAZENECA AB (SE) 2007-10-18 US disclosed
US-20070225346-A1 Crystalline Forms ASTRAZENECA AB (SE) 2007-09-27 US disclosed
US-20070225346-A1 Crystalline Forms ASTRAZENECA AB (SE) 2007-09-27 US disclosed
US-20070225346-A1 Crystalline Forms ASTRAZENECA AB (SE) 2007-09-27 US disclosed
EP-1797077-A1 BENZIMIDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING THEM, PREPARATION THEREOF AND USES THEREOF I AstraZeneca AB (SE) 2007-06-20 EP disclosed
US-20060264490-A1 Compounds, Compositions Containing Them, Preparation Thereof and Uses Thereof I ASTRAZENECA AB (SE) 2006-11-23 US disclosed
WO-2006033631-A1 BENZIMIDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING THEM, PREPARATION THEREOF AND USES THEREOF I ASTRAZENECA AB (SE) 2006-03-30 WO 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 (6 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-20060264490-A1 Compounds, Compositions Containing Them, Preparation Thereof and Uses Thereof I F12, C1S, C1R HTT 2498/4885MAPT 2921/4885MAPK1 4015/4885
US-20090221657-A1 Compounds, Compositions Containing Them, Preparation Thereof and Uses Thereof I F12, C1S, C1R HTT 2498/4885MAPT 2921/4885MAPK1 4015/4885
US-20110086853-A1 Therapeutic Compounds OPRL1, F12, F3 HTT 1515/4885MAPT 1870/4885MAPK1 3437/4885
US-20070244092-A1 N-Cyclopropyl-1-{[2-(1,1-difluoroethyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-benzimidazol-5-yl]sulfonyl}-1H-pyrrole-3-carboxamide; for pain management OPRM1, OPRL1, OPRK1 HTT 3020/4885MAPT 3307/4885MAPK1 2493/4885
US-20100022610-A1 New Crystalline Forms ME1, TST, FH HTT 339/4885MAPT 263/4885MAPK1 571/4885
US-20070225346-A1 Crystalline Forms TST, ME1, FH HTT 162/4885MAPT 124/4885MAPK1 416/4885

“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.