SCHEMBL419752

SCHEMBL419752

O=C(CCCSc1ccc(F)cc1)Nc1cccc2ccccc12

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.56
RAB9A P51151 3/20 0.54
MEN1 O00255 2/20 0.54
KMT2A Q03164 2/20 0.54
MAPT P10636 2/20 0.53
CYP1A2 P05177 1/20 0.52
CYP2C19 P33261 1/20 0.52
ALDH1A1 P00352 3/20 0.51
TSHR P16473 2/20 0.51
USP2 O75604 1/20 0.51
HDAC3 O15379 2/20 0.51
HDAC4 P56524 2/20 0.51
HDAC1 Q13547 2/20 0.51
HDAC7 Q8WUI4 2/20 0.51
HDAC2 Q92769 2/20 0.51
HDAC10 Q969S8 2/20 0.51
HDAC11 Q96DB2 2/20 0.51
HDAC8 Q9BY41 2/20 0.51
HDAC6 Q9UBN7 2/20 0.51
HDAC9 Q9UKV0 2/20 0.51

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
SCHEMBL416245 0.86 TRPV1 (0.54) HTTRAB9AMEN1KMT2AMAPT
SCHEMBL416444 0.81 HTT (0.63) HTTRAB9AMEN1KMT2AMAPT
SCHEMBL418560 0.81 ALDH1A1 (0.43) HTTRAB9AMEN1KMT2AMAPT
SCHEMBL20544899 0.80 RAB9A (0.71) HTTRAB9AMEN1KMT2AMAPT
SCHEMBL20545053 0.80 HDAC3 (0.63) RAB9AMEN1KMT2AHDAC3HDAC4
SCHEMBL20545261 0.79 HDAC3 (0.66) RAB9AMEN1KMT2AHDAC3HDAC4
SCHEMBL20545185 0.79 HDAC3 (0.66) RAB9AMEN1KMT2AHDAC3HDAC4
SCHEMBL1952761 0.76 CYP1A2 (0.68) HTTRAB9AMEN1KMT2AMAPT
SCHEMBL23048462 0.76 CYP1A2 (0.67) HTTKMT2AMAPTCYP1A2CYP2C19
SCHEMBL3138344 0.76 CYP1A2 (0.62) HTTRAB9AMEN1KMT2AMAPT

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 HTT 2001/4885RAB9A 646/4885MEN1 4868/4885

“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.