SCHEMBL3343391

SCHEMBL3343391

CC(C)(C)OC(=O)NCC1CSc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
AQP1 P29972 1/20 0.49
RORC P51449 15/20 0.40
DRD2 P14416 1/20 0.38
ABL1 P00519 1/20 0.36
PDGFRB P09619 1/20 0.36
SRC P12931 1/20 0.36
PDGFRA P16234 1/20 0.36
MAPK14 Q16539 1/20 0.36
FGFR1 P11362 1/20 0.35
LMNA P02545 1/20 0.35
GAA P10253 1/20 0.35
HPGD P15428 1/20 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
SCHEMBL3350252 0.85 AQP1 (0.44) AQP1RORCDRD2ABL1PDGFRB
SCHEMBL13306787 0.82 AQP1 (0.48) AQP1RORCDRD2FGFR1LMNA
SCHEMBL3347355 0.80 AQP1 (0.54) AQP1
SCHEMBL13306794 0.77 AQP1 (0.43) AQP1RORCDRD2ABL1PDGFRB
SCHEMBL3343658 0.76 AQP1 (0.51) AQP1
SCHEMBL8228892 0.74 DRD2 (0.43) AQP1RORCDRD2FGFR1LMNA
SCHEMBL5793270 0.73 DRD2 (0.46) AQP1RORCDRD2LMNAGAA
SCHEMBL4959721 0.73 AQP1 (0.74) AQP1RORCLMNAGAA
SCHEMBL4959730 0.73 AQP1 (0.74) AQP1RORCLMNAGAA
SCHEMBL4230839 0.72 AQP1 (0.72) AQP1LMNAGAAHPGD

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-20100160411-A1 BENZOXATHIINE AND BENZOXATHIOLE DERIVATIVES AND USES THEREOF WYETH (US) 2010-06-24 US disclosed
US-20100160411-A1 BENZOXATHIINE AND BENZOXATHIOLE DERIVATIVES AND USES THEREOF WYETH (US) 2010-06-24 US disclosed
US-20100160411-A1 BENZOXATHIINE AND BENZOXATHIOLE DERIVATIVES AND USES THEREOF WYETH (US) 2010-06-24 US disclosed
WO-2008052078-A2 BENZOXATHIINE AND BENZOXATHIOLE DERIVATIVES AND USES THEREOF WYETH (US) 2008-05-02 WO disclosed
WO-2008052078-A2 BENZOXATHIINE AND BENZOXATHIOLE DERIVATIVES AND USES THEREOF WYETH (US) 2008-05-02 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-20100160411-A1 BENZOXATHIINE AND BENZOXATHIOLE DERIVATIVES AND USES THEREOF HTR2C, HTR3B, HTR1A AQP1 2605/4885RORC 2648/4885DRD2 69/4885

“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.