SCHEMBL417669

SCHEMBL417669

O=C(O)CCCSc1ccc(C(F)(F)F)cn1

nearest known ligand 0.57

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.57
KDM4E B2RXH2 1/20 0.57
CXCR1 P25024 1/20 0.54
CXCR2 P25025 1/20 0.54
L3MBTL1 Q9Y468 1/20 0.50
PKM P14618 1/20 0.50
RAB9A P51151 3/20 0.47
SMN1; SMN2 Q16637 1/20 0.42
KMT2A Q03164 1/20 0.42
HSD17B3 P37058 1/20 0.41
NPC1 O15118 1/20 0.41
EPHX2 P34913 1/20 0.40
GAA P10253 1/20 0.40
FFAR1 O14842 1/20 0.39
AGBL2 Q5U5Z8 1/20 0.38

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
SCHEMBL4032772 0.82 ALDH1A1 (0.67) ALDH1A1KDM4ECXCR2L3MBTL1PKM
SCHEMBL16592116 0.79 ALDH1A1 (0.54) ALDH1A1KDM4EL3MBTL1PKMRAB9A
SCHEMBL4492296 0.79 ALDH1A1 (0.56) ALDH1A1KDM4EL3MBTL1PKMRAB9A
SCHEMBL3925637 0.78 KMT2A (0.49) ALDH1A1KDM4ERAB9ASMN1; SMN2KMT2A
SCHEMBL10685404 0.78 CXCR2 (0.64) ALDH1A1KDM4ECXCR1CXCR2L3MBTL1
SCHEMBL413122 0.77 ALDH1A1 (0.64) ALDH1A1L3MBTL1RAB9ASMN1; SMN2NPC1
SCHEMBL2585379 0.75 ALDH1A1 (0.56) ALDH1A1KDM4EL3MBTL1PKMRAB9A
SCHEMBL7797891 0.75 ALDH1A1 (0.56) ALDH1A1KDM4EL3MBTL1PKMRAB9A
SCHEMBL20381801 0.75 ALDH1A1 (0.57) ALDH1A1KDM4EL3MBTL1PKMRAB9A
SCHEMBL5717582 0.75 ALDH1A1 (0.61) ALDH1A1KDM4EL3MBTL1PKMRAB9A

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 ALDH1A1 455/4885KDM4E 674/4885CXCR1 1434/4885

“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.