SCHEMBL412178

SCHEMBL412178

O=C(O)c1cnc(OC2CCC2)c(Br)c1

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 1/20 0.50
THRA P10827 2/20 0.40
THRB P10828 2/20 0.40
CNR1 P21554 3/20 0.39
HCAR3 P49019 2/20 0.39
SCD O00767 6/20 0.39
IP6K1 Q92551 1/20 0.37
POLB P06746 1/20 0.37
HCAR2 Q8TDS4 1/20 0.37
PDE4A P27815 1/20 0.36
PDE4B Q07343 1/20 0.36
PDE4C Q08493 1/20 0.36
PDE4D Q08499 1/20 0.36
TTR P02766 1/20 0.36
PARP10 Q53GL7 1/20 0.36

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
SCHEMBL1505533 0.85 KMT2A (0.42) KMT2ASCD
SCHEMBL29663877 0.82 ATXN2 (0.43) KMT2APDE4APDE4BPDE4CPDE4D
SCHEMBL17112460 0.82 ATXN2 (0.43) KMT2APDE4APDE4BPDE4CPDE4D
SCHEMBL15350525 0.82 KMT2A (0.41) KMT2ACNR1HCAR3IP6K1HCAR2
SCHEMBL924247 0.82 KMT2A (0.47) KMT2ACNR1IP6K1POLBPDE4A
SCHEMBL14784457 0.81 CA2 (0.47) KMT2ACNR1HCAR3IP6K1
SCHEMBL12832664 0.80 OPRK1 (0.44) KMT2A
SCHEMBL14089846 0.79 IP6K1 (0.49) KMT2ACNR1IP6K1HCAR2
SCHEMBL21313865 0.79 ATXN2 (0.43) KMT2ACNR1HCAR3SCDIP6K1
SCHEMBL4946467 0.78 IP6K1 (0.48) CNR1IP6K1

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 40 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3596059-B1 HETEROCYCLIC COMPOUNDS USEFUL AS DUAL ATX/CA INHIBITORS HOFFMANN LA ROCHE (CH) 2024-04-24 EP disclosed
CN-110392679-B Heterocyclic compounds useful as dual ATX/CA inhibitors 豪夫迈·罗氏有限公司 2023-04-07 CN disclosed
US-11059794-B2 Heterocyclic compounds useful as dual ATX/CA inhibitors HOFFMANN-LA ROCHE INC. (US) 2021-07-13 US disclosed
WO-2018167001-A1 HETEROCYCLIC COMPOUNDS USEFUL AS DUAL ATX/CA INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2018-09-20 WO disclosed
EP-2627637-B1 N-PYRIDIN-3-YL OR N-PYRAZIN-2-YL CARBOXAMIDES HOFFMANN LA ROCHE (CH) 2016-06-29 EP disclosed
EP-2627637-B1 N-PYRIDIN-3-YL OR N-PYRAZIN-2-YL CARBOXAMIDES HOFFMANN LA ROCHE (CH) 2016-06-29 EP disclosed
EP-2613785-B1 HETEROARYLMETHYL AMIDES HOFFMANN LA ROCHE (CH) 2015-07-29 EP disclosed
EP-2613785-B1 HETEROARYLMETHYL AMIDES HOFFMANN LA ROCHE (CH) 2015-07-29 EP disclosed
US-9090599-B2 Heteroarylmethyl amides HOFFMANN-LA ROCHE INC. (US) 2015-07-28 US disclosed
US-9090599-B2 Heteroarylmethyl amides HOFFMANN-LA ROCHE INC. (US) 2015-07-28 US disclosed
US-20130065876-A1 3-PYRIDINE CARBOXYLIC ACID HYDRAZIDES F. HOFFMANN-LA ROCHE AG (CH) 2013-03-14 US disclosed
US-20120094993-A1 N-PYRIDIN-3-YL OR N-PYRAZIN-2-YL CARBOXAMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-04-19 US disclosed
US-20120094993-A1 N-PYRIDIN-3-YL OR N-PYRAZIN-2-YL CARBOXAMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-04-19 US disclosed
US-20120094993-A1 N-PYRIDIN-3-YL OR N-PYRAZIN-2-YL CARBOXAMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-04-19 US disclosed
WO-2012049190-A1 N-PYRIDIN-3-YL OR N-PYRAZIN-2-YL CARBOXAMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-04-19 WO disclosed
US-20120065212-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 US disclosed
US-20120065212-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 US disclosed
US-20120065212-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 US disclosed
WO-2012032018-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 WO disclosed
WO-2012032018-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 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 (4 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-20130065876-A1 3-PYRIDINE CARBOXYLIC ACID HYDRAZIDES HMGCR, HCAR3, HCAR1 KMT2A 2314/4885THRA 1675/4885THRB 2786/4885
US-20120094993-A1 N-PYRIDIN-3-YL OR N-PYRAZIN-2-YL CARBOXAMIDES APOB, CETP, NPC1L1 KMT2A 1813/4885THRA 1994/4885THRB 2570/4885
US-11059794-B2 Heterocyclic compounds useful as dual ATX/CA inhibitors ATXN2, ATXN2L, ATXN10 KMT2A 308/4885THRA 4530/4885THRB 4514/4885
US-20120065212-A1 HETEROARYLMETHYL AMIDES APOB, LDLR, HMGCR KMT2A 323/4885THRA 889/4885THRB 2456/4885

“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.