SCHEMBL16848748

SCHEMBL16848748

O=C(O)CCCCC[n+]1ccc(-c2nc3cc(Cl)c(OCCCS(=O)(=O)O)cc3o2)cc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 5/20 0.38
CETP P11597 5/20 0.35
ESR1 P03372 2/20 0.35
ESR2 Q92731 2/20 0.35
HDAC3 O15379 1/20 0.34
HDAC4 P56524 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC7 Q8WUI4 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC10 Q969S8 1/20 0.34
HDAC11 Q96DB2 1/20 0.34
HDAC8 Q9BY41 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
HDAC9 Q9UKV0 1/20 0.34
HDAC5 Q9UQL6 1/20 0.34
TTR P02766 1/20 0.34
ALB P02768 1/20 0.34
MAOA P21397 1/20 0.34
CNR1 P21554 1/20 0.34
DRD1 P21728 1/20 0.34

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
SCHEMBL16815302 0.93 S1PR1 (0.37) S1PR1CETPESR1ESR2HDAC3
SCHEMBL16848766 0.86 CETP (0.31) CETPESR1ESR2HDAC3HDAC4
Glycinebetaine SCHEMBL16817781 0.86 S1PR1 (0.35) S1PR1CETPHDAC3HDAC4HDAC1
SCHEMBL16848747 0.85 TLR9 (0.44) MAOAPDE3ASMN1; SMN2
SCHEMBL16848752 0.85 FABP3 (0.37) S1PR1ESR1ESR2HDAC3HDAC4
SCHEMBL16848750 0.84 FABP3 (0.33) S1PR1FABP3FABP4LTB4RTP53
SCHEMBL16815235 0.83 FABP3 (0.36) S1PR1CETPESR1ESR2ALB
SCHEMBL16815343 0.83 FABP3 (0.32) S1PR1FABP3FABP4
SCHEMBL16815285 0.82 ESR1 (0.55) S1PR1CETPESR1ESR2TTR
Bromide SCHEMBL16817810 0.81 ESR1 (0.54) S1PR1CETPESR1ESR2TTR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9453010-B2 Marker dyes for UV and short wave excitation with high stokes shift based on benzoxazoles DYOMICS GMBH (DE) 2016-09-27 US disclosed
US-20150175591-A1 MARKER DYES FOR UV AND SHORT WAVE EXCITATION WITH HIGH STOKES SHIFT BASED ON BENZOXAZOLES DYOMICS GMBH (DE) 2015-06-25 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-20150175591-A1 MARKER DYES FOR UV AND SHORT WAVE EXCITATION WITH HIGH STOKES SHIFT BASED ON BENZOXAZOLES NR2E3, H1-10, NR0B1 S1PR1 2914/4885CETP 2532/4885ESR1 466/4885

“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.