SCHEMBL417854

SCHEMBL417854

O=C(CCCn1cc(-c2ccc(F)cc2)cn1)Nc1nccc2ccccc12

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 1/20 0.41
HDAC6 Q9UBN7 10/20 0.41
JAK2 O60674 8/20 0.41
HDAC3 O15379 8/20 0.41
HDAC1 Q13547 8/20 0.41
HDAC4 P56524 7/20 0.41
HDAC7 Q8WUI4 7/20 0.41
HDAC2 Q92769 7/20 0.41
HDAC10 Q969S8 7/20 0.41
HDAC11 Q96DB2 7/20 0.41
HDAC8 Q9BY41 7/20 0.41
HDAC9 Q9UKV0 7/20 0.41
HDAC5 Q9UQL6 7/20 0.41
ALDH1A1 P00352 1/20 0.39
MAPT P10636 1/20 0.39
CCNC P24863 2/20 0.39
CDK8 P49336 2/20 0.39
FLT3 P36888 1/20 0.39
MYLK Q15746 1/20 0.39
AURKB Q96GD4 1/20 0.39

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
SCHEMBL418725 0.79 KCNH2 (0.45) CCNCCDK8FLT3MYLKAURKB
SCHEMBL418560 0.75 ALDH1A1 (0.43) KMT2AHDAC6HDAC3HDAC1HDAC4
SCHEMBL21045130 0.72 SMN1; SMN2 (0.59) KMT2AHDAC6HDAC3HDAC1HDAC4
SCHEMBL29411576 0.72 SMN1; SMN2 (0.59) KMT2AHDAC6HDAC3HDAC1HDAC4
SCHEMBL562604 0.66 L3MBTL1 (0.53) KMT2AALDH1A1
SCHEMBL4410540 0.66 KMT2A (0.50) KMT2AALDH1A1MAPTDRD2DRD4
SCHEMBL31606592 0.66 KMT2A (0.50) KMT2AALDH1A1MAPTDRD2DRD4
SCHEMBL7937683 0.66 FDPS (0.49) KMT2AHDAC6HDAC3HDAC1ALDH1A1
SCHEMBL17298887 0.65 FDPS (0.48) KMT2AHDAC6HDAC3HDAC1ALDH1A1
SCHEMBL15453773 0.65 NR4A2 (0.44) KMT2AHDAC6JAK2HDAC3HDAC1

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 KMT2A 2843/4885HDAC6 418/4885JAK2 1328/4885

“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.