SCHEMBL3733434

SCHEMBL3733434

COc1cc(/C=C/C(=O)c2ccc(C(F)(F)F)nc2)ccc1C

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CXCL12 P48061 6/20 0.55
ABCG2 Q9UNQ0 3/20 0.53
MEN1 O00255 1/20 0.53
KMT2A Q03164 1/20 0.53
CYP1A1 P04798 2/20 0.50
CYP1A2 P05177 2/20 0.50
CYP2D6 P10635 2/20 0.50
CYP1B1 Q16678 2/20 0.50
CYP3A4 P08684 1/20 0.50
TNFRSF1A P19438 1/20 0.49
CA1 P00915 1/20 0.48
CA2 P00918 1/20 0.48
LMNA P02545 3/20 0.47
ALDH1A1 P00352 1/20 0.47
HPGD P15428 1/20 0.47
MAPT P10636 2/20 0.47
KDM4E B2RXH2 1/20 0.47
PDE4A P27815 1/20 0.47
PDE4B Q07343 1/20 0.47
PDE4C Q08493 1/20 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
SCHEMBL3733437 0.91 ABCG2 (0.53) CXCL12ABCG2MEN1KMT2ACYP1A1
SCHEMBL3748001 0.91 ABCG2 (0.66) CXCL12ABCG2MEN1KMT2ACYP1A1
SCHEMBL3735028 0.89 CXCL12 (0.55) CXCL12ABCG2MEN1KMT2ACYP1A1
SCHEMBL3734079 0.87 CYP1A1 (0.47) CXCL12CYP1A1CYP1B1LMNAALDH1A1
SCHEMBL3738142 0.85 MEN1 (0.58) CXCL12ABCG2MEN1KMT2ACYP1A1
SCHEMBL3735482 0.83 PTGS2 (0.51) CXCL12CYP1A1CYP1A2CYP1B1TNFRSF1A
SCHEMBL4441671 0.83 PTGS2 (0.51) CXCL12CYP1A1CYP1A2CYP1B1TNFRSF1A
SCHEMBL3748003 0.82 ABCG2 (0.66) ABCG2MEN1KMT2ACYP1A1CYP1A2
SCHEMBL3738224 0.82 PTGS2 (0.50) CXCL12CYP1A1CYP1A2CYP2D6CYP1B1
SCHEMBL3734081 0.80 CYP1A1 (0.47) CYP1A1CYP1B1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2114867-B1 AMINOAMIDES AS OREXIN ANTAGONISTS HOFFMANN LA ROCHE (CH) 2012-12-12 EP disclosed
US-7829563-B2 Aminoamides as orexin antagonists HOFFMANN-LA ROCHE INC. (US) 2010-11-09 US disclosed
EP-2114867-A1 AMINOAMIDES AS OREXIN ANTAGONISTS F. Hoffmann-Roche AG (CH) 2009-11-11 EP disclosed
WO-2008107335-A1 AMINOAMIDES AS OREXIN ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2008-09-12 WO disclosed
US-20080221166-A1 AMINOAMIDES AS OREXIN ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2008-09-11 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 (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-20080221166-A1 AMINOAMIDES AS OREXIN ANTAGONISTS HCRTR1, HCRTR2, HRH3 CXCL12 3739/4885ABCG2 3975/4885MEN1 1772/4885

“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.