SCHEMBL517779

SCHEMBL517779

O=S(=O)(Nc1ccccc1)c1ccc2cc[nH]c2c1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 5/20 0.62
CYP19A1 P11511 1/20 0.62
HTR6 P50406 1/20 0.62
HDAC3 O15379 1/20 0.58
HDAC4 P56524 1/20 0.58
HDAC1 Q13547 1/20 0.58
HDAC7 Q8WUI4 1/20 0.58
HDAC2 Q92769 1/20 0.58
HDAC10 Q969S8 1/20 0.58
HDAC11 Q96DB2 1/20 0.58
HDAC8 Q9BY41 1/20 0.58
HDAC6 Q9UBN7 1/20 0.58
HDAC9 Q9UKV0 1/20 0.58
HDAC5 Q9UQL6 1/20 0.58
PKM P14618 3/20 0.53
MEN1 O00255 2/20 0.53
KMT2A Q03164 2/20 0.53
ALDH1A1 P00352 1/20 0.53
HTR2C P28335 1/20 0.52
HTR2B P41595 1/20 0.52

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
SCHEMBL16719331 0.88 ESR1 (0.78) ESR1CYP19A1HTR6HDAC3HDAC4
SCHEMBL16719349 0.85 ESR1 (0.59) ESR1CYP19A1HTR6HDAC3HDAC4
SCHEMBL5820194 0.85 ESR1 (0.74) ESR1CYP19A1HTR6HDAC3HDAC4
SCHEMBL16719422 0.85 ESR1 (0.59) ESR1CYP19A1HTR6HDAC3HDAC4
SCHEMBL16719616 0.85 ESR1 (0.70) ESR1CYP19A1HTR6HDAC3HDAC4
SCHEMBL7137662 0.84 MEN1 (0.66) ESR1CYP19A1HTR6HDAC3HDAC4
SCHEMBL2534381 0.78 HTR6 (0.48) ESR1CYP19A1HTR6ALDH1A1HTR2C
SCHEMBL517090 0.78 ESR1 (0.56) ESR1CYP19A1HTR6HDAC3HDAC4
SCHEMBL31591390 0.78 ESR1 (0.56) ESR1CYP19A1HTR6HDAC3HDAC4
SCHEMBL4881882 0.77 ESR1 (0.76) ESR1CYP19A1HTR6HDAC3HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9789118-B2 Bicyclic acetyl-CoA carboxylase inhibitors and uses thereof NOVARTIS AG (CH) 2017-10-17 US disclosed
EP-3068758-A1 EBNA1 INHIBITORS AND THEIR METHOD OF USE The Wistar Institute Of Anatomy And Biology (US) 2016-09-21 EP disclosed
WO-2015073864-A1 EBNA1 INHIBITORS AND THEIR METHOD OF USE THE WISAR INSTITUTE OF ANATOMY AND BIOLOGY (US) 2015-05-21 WO disclosed
US-20140171363-A1 BICYCLIC ACETYL-COA CARBOXYLASE INHIBITORS AND USES THEREOF NOVARTIS AG (CH) 2014-06-19 US disclosed
US-8697739-B2 Bicyclic acetyl-CoA carboxylase inhibitors and uses thereof NOVARTIS AG (CH) 2014-04-15 US disclosed
US-20120028969-A1 BICYCLIC ACETYL-COA CARBOXYLASE INHIBITORS AND USES THEREOF NOVARTIS AG (CH) 2012-02-02 US 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 (2 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-20140171363-A1 BICYCLIC ACETYL-COA CARBOXYLASE INHIBITORS AND USES THEREOF ACACA, ACACB, COASY ESR1 4706/4885CYP19A1 359/4885HTR6 4760/4885
US-20120028969-A1 BICYCLIC ACETYL-COA CARBOXYLASE INHIBITORS AND USES THEREOF ACACA, ACACB, COASY ESR1 4706/4885CYP19A1 359/4885HTR6 4760/4885

“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.