SCHEMBL417587

SCHEMBL417587

O=C(O)CCCNCc1ccc(F)cc1

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 2/20 0.63
HDAC1 Q13547 2/20 0.63
HDAC2 Q92769 2/20 0.63
HDAC8 Q9BY41 2/20 0.63
CHRM2 P08172 1/20 0.62
S1PR1 P21453 3/20 0.61
S1PR3 Q99500 2/20 0.61
S1PR2 O95136 1/20 0.61
FOLH1 Q04609 1/20 0.61
HTT P42858 1/20 0.58
ALDH1A1 P00352 3/20 0.58
KDM4E B2RXH2 3/20 0.58
LMNA P02545 3/20 0.54
MPO P05164 1/20 0.51
HDAC4 P56524 1/20 0.48
HDAC7 Q8WUI4 1/20 0.48
HDAC10 Q969S8 1/20 0.48
HDAC11 Q96DB2 1/20 0.48
HDAC6 Q9UBN7 1/20 0.48
HDAC9 Q9UKV0 1/20 0.48

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
SCHEMBL5940017 0.89 HTT (0.62) HDAC3HDAC1HDAC2HDAC8CHRM2
SCHEMBL864629 0.84 HDAC3 (0.65) HDAC3HDAC1HDAC2HDAC8CHRM2
SCHEMBL27922741 0.83 CHRM2 (0.62) HDAC3HDAC1HDAC2HDAC8CHRM2
SCHEMBL1202552 0.82 HTT (0.61) HDAC3HDAC1HDAC2HDAC8CHRM2
SCHEMBL28805745 0.81 CHRM2 (0.66) HDAC3HDAC1HDAC2HDAC8CHRM2
SCHEMBL13618029 0.81 S1PR1 (0.60) HDAC3HDAC1HDAC2HDAC8CHRM2
SCHEMBL5300649 0.81 CHRM2 (0.61) HDAC3HDAC1HDAC2HDAC8CHRM2
SCHEMBL15694807 0.79 ALDH1A1 (0.67) HDAC3HDAC1HDAC2HDAC8CHRM2
SCHEMBL3669498 0.79 ALDH1A1 (0.56) HDAC3HDAC1HDAC2HDAC8S1PR1
SCHEMBL10045186 0.79 CHRM2 (0.88) HDAC3HDAC1HDAC2HDAC8CHRM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120022054-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS LABORATOIRE BIODIM (FR) 2012-01-26 US disclosed
EP-2376431-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS LABORATOIRE BIODIM (FR) 2011-10-19 EP disclosed
WO-2010066847-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS CELLVIR (FR) 2010-06-17 WO disclosed
EP-2196453-A1 Novel substituted aryl derivatives, their process of preparation and their therapeutical uses as anti-HIV agents Cellvir (FR) 2010-06-16 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 (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-20120022054-A1 NOVEL SUBSTITUTED ARYL DERIVATIVES, THEIR PROCESS OF PREPARATION AND THEIR THERAPEUTICAL USES AS ANTI-HIV AGENTS HAVCR2, MAVS, EIF2AK2 HDAC3 948/4885HDAC1 1056/4885HDAC2 1563/4885

“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.