SCHEMBL4200907

SCHEMBL4200907

COc1cc([N+](=O)[O-])ccc1OCCN(C(C)C)C(C)C

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 5/20 0.52
MAPT P10636 3/20 0.52
HPGD P15428 2/20 0.52
NPC1 O15118 1/20 0.52
CYP1A2 P05177 1/20 0.52
CYP3A4 P08684 1/20 0.52
CYP2D6 P10635 1/20 0.52
CYP2C9 P11712 1/20 0.52
CYP2C19 P33261 1/20 0.52
RAB9A P51151 1/20 0.52
LMNA P02545 4/20 0.50
ALDH1A1 P00352 3/20 0.50
HTT P42858 1/20 0.49
TDP1 Q9NUW8 1/20 0.48
MCHR1 Q99705 9/20 0.47
HTR2C P28335 1/20 0.47
ACHE P22303 1/20 0.45
CNR2 P34972 1/20 0.45
CYP19A1 P11511 1/20 0.45
KCNA3 P22001 1/20 0.45

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
SCHEMBL27884430 0.85 CYP19A1 (0.46) MAPTHPGDCYP3A4ALDH1A1TDP1
SCHEMBL14260331 0.85 MCHR1 (0.47) SMN1; SMN2MAPTHPGDNPC1CYP1A2
SCHEMBL5275797 0.85 CHRNB2 (0.58) SMN1; SMN2MAPTHPGDNPC1CYP1A2
SCHEMBL6927122 0.84 CYP19A1 (0.48) HPGDHTTTDP1ACHECNR2
SCHEMBL6928052 0.83 SMN1; SMN2 (0.51) SMN1; SMN2MAPTHPGDNPC1CYP1A2
SCHEMBL4015134 0.83 MAPT (0.53) SMN1; SMN2MAPTHPGDNPC1CYP1A2
SCHEMBL2682387 0.81 MAPT (0.57) SMN1; SMN2MAPTHPGDNPC1CYP1A2
SCHEMBL6924138 0.81 CYP19A1 (0.43) HPGDHTTTDP1ACHECNR2
SCHEMBL6928801 0.80 PKM (0.62) SMN1; SMN2MAPTCYP1A2CYP3A4CYP2D6
SCHEMBL1219905 0.80 CHRNB2 (0.58) SMN1; SMN2MAPTHPGDNPC1CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1648448-A4 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2009-04-01 EP disclosed
US-20080058515-A1 Chemical Compounds SMITHKLINE BEECHAM CORPORATION 2008-03-06 US disclosed
EP-1648448-A1 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-04-26 EP disclosed
WO-2005011681-A1 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2005-02-10 WO disclosed
EP-1001766-B1 COMPOUNDS FOR THE TREATMENT OF CCR5-MEDIATED DISEASES SMITHKLINE BEECHAM CORP (US) 2003-04-09 EP disclosed
US-6515027-B1 Ligands, agonists or antagonists, of the CC chemokine receptor CC-CKR5 SMITHKLINE BEECHAM CORP. 2003-02-04 US disclosed
EP-1001766-A4 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORP (US) 2001-04-04 EP disclosed
EP-1001766-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2000-05-24 EP disclosed
WO-1999001127-A1 COMPOUNDS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 1999-01-14 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 (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-20080058515-A1 Chemical Compounds SGK1, SGK2, SGK3 SMN1; SMN2 3237/4885MAPT 2294/4885HPGD 1640/4885

“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.