SCHEMBL212946

SCHEMBL212946

O=[N+]([O-])c1ccc(F)cc1OCCN1CCOCC1

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.65
CYP2D6 P10635 1/20 0.65
CYP2C19 P33261 1/20 0.65
ALDH1A1 P00352 5/20 0.56
KDM4E B2RXH2 4/20 0.55
NPC1 O15118 2/20 0.55
RAB9A P51151 2/20 0.55
SMN1; SMN2 Q16637 2/20 0.55
MEN1 O00255 2/20 0.52
KMT2A Q03164 2/20 0.52
LMNA P02545 1/20 0.52
CHEK1 O14757 1/20 0.51
TP53 P04637 1/20 0.50
FAAH O00519 1/20 0.48
BCHE P06276 1/20 0.48
ACHE P22303 1/20 0.48
LTA4H P09960 1/20 0.47
PTGS1 P23219 1/20 0.47
PTGS2 P35354 1/20 0.47
POLB P06746 2/20 0.47

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
SCHEMBL213401 0.90 CYP1A2 (0.65) CYP1A2CYP2D6CYP2C19ALDH1A1KDM4E
SCHEMBL28517201 0.85 CYP1A2 (0.61) CYP1A2CYP2D6CYP2C19ALDH1A1KDM4E
SCHEMBL1852361 0.85 CYP2D6 (0.88) CYP1A2CYP2D6CYP2C19ALDH1A1KDM4E
SCHEMBL1926359 0.84 CYP1A2 (0.60) CYP1A2CYP2D6CYP2C19ALDH1A1KDM4E
SCHEMBL25378553 0.83 CYP1A2 (0.68) CYP1A2CYP2D6CYP2C19ALDH1A1KDM4E
SCHEMBL573096 0.81 CYP1A2 (0.56) CYP1A2CYP2D6CYP2C19ALDH1A1KDM4E
SCHEMBL30402766 0.81 KDM4E (0.67) CYP1A2CYP2D6CYP2C19ALDH1A1KDM4E
SCHEMBL572541 0.81 KDM4E (0.67) CYP1A2CYP2D6CYP2C19ALDH1A1KDM4E
SCHEMBL17609969 0.80 CYP1A2 (0.57) CYP1A2CYP2D6CYP2C19ALDH1A1KDM4E
SCHEMBL23628977 0.80 ALDH1A1 (0.58) CYP1A2CYP2D6CYP2C19ALDH1A1KDM4E

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
US-8088767-B2 JAK-2 modulators and methods of use EXELIXIS, INC. (US) 2012-01-03 US disclosed
US-8088767-B2 JAK-2 modulators and methods of use EXELIXIS, INC. (US) 2012-01-03 US disclosed
US-8088767-B2 JAK-2 modulators and methods of use EXELIXIS, INC. (US) 2012-01-03 US disclosed
US-20100136136-A1 JAK-2 Modulators and Methods of Use EXELIXIS, INC. (US) 2010-06-03 US disclosed
US-20100136136-A1 JAK-2 Modulators and Methods of Use EXELIXIS, INC. (US) 2010-06-03 US disclosed
US-20100136136-A1 JAK-2 Modulators and Methods of Use EXELIXIS, INC. (US) 2010-06-03 US disclosed
EP-2061768-A2 IMIDAZOLE-4,5-DICARBOXAMIDE DERIVATIVES AS JAK-2 MODULATORS Exelixis, Inc. (US) 2009-05-27 EP disclosed
WO-2008042282-A2 IMIDAZOLE-4, 5-DICARBOXAMIDE DERIVATIVES AS JAK-2 MODULATORS EXELIXIS, INC. (US) 2008-04-10 WO disclosed
WO-2008042282-A2 IMIDAZOLE-4, 5-DICARBOXAMIDE DERIVATIVES AS JAK-2 MODULATORS EXELIXIS, INC. (US) 2008-04-10 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-20100136136-A1 JAK-2 Modulators and Methods of Use JAK2, JAK1, JAK3 CYP1A2 1305/4885CYP2D6 2567/4885CYP2C19 1561/4885

“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.