Sugi Predict

Sugi Predict / Compounds / SCHEMBL5013017

SCHEMBL5013017

SCHEMBL5013017

CNCC(CCO)c1ccc(Br)cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SLC6A4 P31645 6/20 0.47
▸ SLC6A2 P23975 5/20 0.47
▸ SLC6A3 Q01959 4/20 0.47
▸ TDP1 Q9NUW8 3/20 0.38
▸ KDM4E B2RXH2 3/20 0.38
▸ TAAR1 Q96RJ0 2/20 0.38
▸ ALDH1A1 P00352 2/20 0.38
▸ CYP1A2 P05177 2/20 0.38
▸ HIF1A Q16665 2/20 0.38
▸ BLM P54132 2/20 0.38
▸ HTR1A P08908 1/20 0.38
▸ THPO P40225 1/20 0.38
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ NMUR2 Q9GZQ4 1/20 0.38
▸ CYP2C9 P11712 1/20 0.38
▸ CYP2D6 P10635 4/20 0.36
▸ KCNH2 Q12809 3/20 0.36
▸ MEN1 O00255 2/20 0.35
▸ MAPT P10636 2/20 0.35
▸ KMT2A Q03164 2/20 0.35

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
SCHEMBL27145587 0.90 SLC6A4 (0.45) SLC6A4SLC6A2SLC6A3TDP1KDM4E
SCHEMBL5330393 0.84 SLC6A2 (0.40) SLC6A4SLC6A2SLC6A3TDP1KDM4E
SCHEMBL7666332 0.82 SLC6A4 (0.47) SLC6A4SLC6A2SLC6A3TDP1KDM4E
SCHEMBL5324521 0.82 SLC6A4 (0.42) SLC6A4SLC6A2SLC6A3TDP1KDM4E
SCHEMBL5328294 0.82 SLC6A4 (0.42) SLC6A4SLC6A2SLC6A3TDP1KDM4E
SCHEMBL13210867 0.79 HDAC8 (0.42) CYP1A2ADRA2AADRA2BADRA2CALOX5
SCHEMBL4415272 0.79 GRIA4 (0.40) CYP1A2
SCHEMBL5362883 0.79 CYP3A4 (0.42) SLC6A4SLC6A2SLC6A3TDP1KDM4E
SCHEMBL20036511 0.78 SLC6A4 (0.41) SLC6A4SLC6A2SLC6A3TDP1KDM4E
SCHEMBL4259497 0.78 LOXL2 (0.44) TDP1KDM4ETAAR1ALDH1A1HIF1A

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
WO-2007136323-A1 A NOVEL PROCESS SUITABLE FOR LARGE-SCALE PRODUCTION OF PHENYL PROPAN DERIVATIVES OF FORMULA I ALBIREO AB (SE) 2007-11-29 — — WO claimed
US-20070270487-A1 Novel process and intermediates 085 ASTRAZENECA AB (SE) 2007-11-22 — — US claimed
US-7402581-B2 Azetidine compounds ALBIREO AB (SE) 2008-07-22 — — US disclosed
WO-2007136323-A1 A NOVEL PROCESS SUITABLE FOR LARGE-SCALE PRODUCTION OF PHENYL PROPAN DERIVATIVES OF FORMULA I ALBIREO AB (SE) 2007-11-29 — — WO disclosed
US-20070270487-A1 Novel process and intermediates 085 ASTRAZENECA AB (SE) 2007-11-22 — — US disclosed
US-20060172988-A1 Azetidine compounds ALBIREO AB (SE) 2006-08-03 — — US disclosed
EP-1636221-A2 NEW AZETIDINE COMPOUNDS AstraZeneca AB (SE) 2006-03-22 — — EP disclosed
WO-2004110344-A2 NEW AZETIDINE COMPOUNDS ASTRAZENECA AB (SE) 2004-12-23 — — 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 (2 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-20070270487-A1 Novel process and intermediates 085 CYP3A5, AGPAT5, CYP4F8 SLC6A4 2682/4885SLC6A2 3820/4885SLC6A3 3753/4885
US-20060172988-A1 Azetidine compounds HRH2, HRH4, HRH1 SLC6A4 154/4885SLC6A2 334/4885SLC6A3 341/4885

“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.