SCHEMBL6096500

SCHEMBL6096500

CC(C)(C#C[Mg]Br)NCc1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 3/20 0.37
MAPT P10636 3/20 0.37
KDM4E B2RXH2 1/20 0.37
SLC6A2 P23975 1/20 0.36
TAAR1 Q96RJ0 1/20 0.36
ATM Q13315 1/20 0.35
RIPK1 Q13546 1/20 0.35
CYP2D6 P10635 2/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35
MEN1 O00255 3/20 0.34
KMT2A Q03164 3/20 0.34
IDO1 P14902 2/20 0.34
THRB P10828 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
LMNA P02545 4/20 0.34
RAB9A P51151 2/20 0.33
HTT P42858 2/20 0.33
SMN1; SMN2 Q16637 1/20 0.33

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
SCHEMBL6096404 0.83 CYP3A4 (0.37) CYP3A4MAPTKDM4ESLC6A2TAAR1
SCHEMBL6096273 0.77 CYP3A4 (0.41) CYP3A4MAPTKDM4ESLC6A2TAAR1
SCHEMBL6095262 0.73 CYP3A4 (0.43) CYP3A4MAPTKDM4ESLC6A2TAAR1
SCHEMBL6759426 0.73 CYP3A4 (0.43) CYP3A4MAPTKDM4ESLC6A2TAAR1
SCHEMBL6094695 0.72 MEN1 (0.49) MEN1KMT2ALMNARAB9AHTT
SCHEMBL6097373 0.70 ALDH1A1 (0.38) CYP3A4SLC6A2TAAR1RIPK1CYP2C19
SCHEMBL125129 0.69 CYP3A4 (0.52) CYP3A4MAPTKDM4ESLC6A2TAAR1
Bromide SCHEMBL11038149 0.68 CYP3A4 (0.50) CYP3A4MAPTKDM4ESLC6A2TAAR1
SCHEMBL14145021 0.68 CYP3A4 (0.50) CYP3A4MAPTKDM4ESLC6A2TAAR1
Hydrochloric Acid SCHEMBL538794 0.68 CYP3A4 (0.56) CYP3A4MAPTKDM4ESLC6A2TAAR1

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
US-7109352-B2 Process for producing optically active amino acid derivatives KANEKA CORPORATION (JP) 2006-09-19 US disclosed
US-20050143586-A1 Process for producing optically active amino acid derivatives KANEKA CORPORATION (JP) 2005-06-30 US disclosed
US-6720449-B2 N-PROTECTING AN OPTICALLY ACTIVE 3-HALOALANINE DERIVATIVE FOLLOWED BY CYCLIZATION FOR AZIRIDINE-2-CARBOXYLIC ACID DERIVATIVES KANEKA CORPORATION (JP) 2004-04-13 US disclosed
US-20030032814-A1 Process for preparing optically active amino acid derivatives KANEKA CORPORATION (JP) 2003-02-13 US disclosed
EP-1179530-A1 PROCESSES FOR PREPARING OPTICALLY ACTIVE AMINO ACID DERIVATIVES Kaneka Corporation (JP) 2002-02-13 EP 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-20050143586-A1 Process for producing optically active amino acid derivatives NPEPPS, AAAS, DDC CYP3A4 3453/4885MAPT 3756/4885KDM4E 3128/4885
US-20030032814-A1 Process for preparing optically active amino acid derivatives NPEPPS, AAAS, DDC CYP3A4 3503/4885MAPT 3793/4885KDM4E 3053/4885

“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.