SCHEMBL4093220

SCHEMBL4093220

BrCCSCc1ccccc1

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 3/20 0.55
CYP1A2 P05177 2/20 0.53
CYP2D6 P10635 2/20 0.53
CYP3A4 P08684 1/20 0.53
CYP2C9 P11712 1/20 0.53
TDP1 Q9NUW8 1/20 0.48
ALDH1A1 P00352 5/20 0.46
TRPA1 O75762 1/20 0.46
TSHR P16473 1/20 0.46
HPGD P15428 3/20 0.46
SMN1; SMN2 Q16637 2/20 0.46
LMNA P02545 1/20 0.46
HTT P42858 2/20 0.44
ALPL P05186 1/20 0.44
ALPI P09923 1/20 0.44
ALPG P10696 1/20 0.44
MEN1 O00255 1/20 0.44
MAPT P10636 1/20 0.44
KMT2A Q03164 1/20 0.44
GBA1 P04062 1/20 0.40

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
SCHEMBL6042549 0.86 CYP2C19 (0.52) CYP2C19CYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL3078147 0.85 CYP2C19 (0.64) CYP2C19CYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL31668368 0.83 CYP2C19 (0.48) CYP2C19CYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL6306047 0.80 CYP2C19 (0.59) CYP2C19CYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL7909121 0.80 CYP2C19 (0.59) CYP2C19CYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL4091327 0.80 ALDH1A1 (0.50) CYP2C19CYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL206 0.79 CYP2C19 (0.56) CYP2C19CYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL6168609 0.78 CYP2C19 (0.57) CYP2C19CYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL28965534 0.78 CYP2C19 (0.57) CYP2C19CYP1A2CYP2D6CYP3A4CYP2C9
SCHEMBL7136112 0.76 CYP2C19 (0.54) CYP2C19CYP1A2CYP2D6CYP3A4CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114316397-B Double-functional polybutadiene rubber/graphene oxide composite material and preparation method thereof 中国石油天然气股份有限公司 2024-03-01 CN disclosed
CN-114316397-A Bifunctional polybutadiene rubber/graphene oxide composite material and preparation method thereof 中国石油天然气股份有限公司 2022-04-12 CN disclosed
CN-114316381-A Tire bead protection rubber and preparation method thereof 中国石油天然气股份有限公司 2022-04-12 CN disclosed
US-10550139-B2 Polydentate ligands and their complexes for molecular catalysis TRIAD NATIONAL SECURITY, LLC (US) 2020-02-04 US disclosed
CN-106565904-B Bifunctionalized styrene-butadiene polymer, preparation method thereof, rubber composition and vulcanized rubber 中国石油天然气股份有限公司 2019-03-12 CN disclosed
US-20170088571-A1 POLYDENTATE LIGANDS AND THEIR COMPLEXES FOR MOLECULAR CATALYSIS TRIAD NATIONAL SECURITY, LLC 2017-03-30 US disclosed
WO-2015191505-A1 POLYDENTATE LIGANDS AND THEIR COMPLEXES FOR MOLECULAR CATALYSIS LOS ALAMOS NATIONAL SECURITY, LLC (US) 2015-12-17 WO disclosed
US-20090220770-A1 POLYMERIZABLE COMPOSITION, HIGH-REFRACTIVE-INDEX RESIN COMPOSITION, AND OPTICAL MEMBER MADE OF THE SAME MITSUBISHI CHEMICAL CORPORATION (JP) 2009-09-03 US disclosed
US-20030055297-A1 An alkyl, cycloalkyl, arylalkyl dihydroxy compound useful as intermediates; a cost-effective preparation ABBOTT LABORATORIES 2003-03-20 US disclosed
WO-2002081441-A1 PROCESS FOR THE PREPARATION OF SUBSTITUTED PYRROLIDINE NEURAMINIDASE INHIBITORS ABBOTT LABORATORIES (US) 2002-10-17 WO disclosed
US-4134918-A ENZYME INHIBITORS, ANTIBODY INHIBITORS MERRELL TORAUDE ET COMPAGNIE (FR) 1979-01-16 US disclosed
US-4011327-A FUNGICIDES RESEARCH CORPORATION (US) 1977-03-08 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 (3 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-20170088571-A1 POLYDENTATE LIGANDS AND THEIR COMPLEXES FOR MOLECULAR CATALYSIS NANS, NCL, NCLN CYP2C19 4732/4885CYP1A2 3619/4885CYP2D6 3995/4885
US-10550139-B2 Polydentate ligands and their complexes for molecular catalysis NANS, NCL, NCLN CYP2C19 4732/4885CYP1A2 3619/4885CYP2D6 3995/4885
US-20030055297-A1 An alkyl, cycloalkyl, arylalkyl dihydroxy compound useful as intermediates; a cost-effective preparation NEU4, NEU2, NEU1 CYP2C19 228/4885CYP1A2 315/4885CYP2D6 364/4885

“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.