SCHEMBL416444

SCHEMBL416444

O=C(CCCSc1ccc(F)cc1)Nc1cccc2cccnc12

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.63
HDAC6 Q9UBN7 4/20 0.61
HDAC1 Q13547 4/20 0.61
HDAC3 O15379 3/20 0.61
HDAC4 P56524 3/20 0.61
HDAC7 Q8WUI4 3/20 0.61
HDAC2 Q92769 3/20 0.61
HDAC10 Q969S8 3/20 0.61
HDAC11 Q96DB2 3/20 0.61
HDAC8 Q9BY41 3/20 0.61
HDAC9 Q9UKV0 3/20 0.61
HDAC5 Q9UQL6 3/20 0.61
POLB P06746 2/20 0.59
TDP1 Q9NUW8 2/20 0.55
LMNA P02545 3/20 0.54
ALDH1A1 P00352 1/20 0.54
BRD4 O60885 1/20 0.52
MAPT P10636 2/20 0.47
MEN1 O00255 2/20 0.47
KMT2A Q03164 2/20 0.47

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
SCHEMBL9464308 0.83 HTT (0.89) HTTHDAC6HDAC1HDAC3HDAC4
SCHEMBL419752 0.81 HTT (0.56) HTTHDAC6HDAC1HDAC3HDAC4
SCHEMBL27922836 0.81 HTT (0.72) HTTHDAC6HDAC1HDAC3HDAC4
SCHEMBL416245 0.80 TRPV1 (0.54) HTTALDH1A1MAPTMEN1KMT2A
SCHEMBL9464627 0.80 POLB (0.88) HTTHDAC6HDAC1HDAC3HDAC4
SCHEMBL11252751 0.79 HTT (0.78) HTTHDAC6HDAC1HDAC3HDAC4
SCHEMBL28601651 0.78 HTT (0.76) HTTHDAC6HDAC1HDAC3HDAC4
SCHEMBL4862109 0.78 POLB (0.74) HTTHDAC6HDAC1HDAC3HDAC4
SCHEMBL419332 0.77 ALDH1A1 (0.44) HTTHDAC1LMNAALDH1A1BRD4
SCHEMBL5330269 0.77 HTT (0.92) HTTHDAC6HDAC1HDAC3HDAC4

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 3 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

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 HTT 2001/4885HDAC6 418/4885HDAC1 1056/4885

“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.