SCHEMBL469063

SCHEMBL469063

C[C@@H](CN1CCC[C@@H](O)C1)[C@@H](N)c1ccccc1

nearest known ligand 0.65

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.65
ALDH1A1 P00352 2/20 0.52
KMT2A Q03164 3/20 0.51
MEN1 O00255 2/20 0.48
KCNA3 P22001 1/20 0.46
OPRK1 P41145 3/20 0.46
OPRM1 P35372 1/20 0.46
OPRD1 P41143 1/20 0.46
MAPK1 P28482 1/20 0.44
CYP2D6 P10635 2/20 0.43
TSHR P16473 1/20 0.43
POLB P06746 1/20 0.43
HPGD P15428 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43

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
SCHEMBL468956 1.00 KDM4E (0.65) KDM4EALDH1A1KMT2AMEN1KCNA3
SCHEMBL2608051 0.92 KCNA3 (0.55) KDM4EKCNA3OPRK1OPRM1OPRD1
SCHEMBL10269786 0.83 KCNA3 (0.54) KDM4EALDH1A1KMT2AMEN1KCNA3
SCHEMBL13559352 0.82 KDM4E (0.62) KDM4EALDH1A1KMT2AMEN1KCNA3
SCHEMBL13559354 0.82 KDM4E (0.62) KDM4EALDH1A1KMT2AMEN1KCNA3
SCHEMBL469005 0.81 POLB (0.48) KDM4EALDH1A1OPRK1CYP2D6TSHR
SCHEMBL435991 0.81 KDM4E (0.61) KDM4EALDH1A1KMT2AMEN1KCNA3
SCHEMBL438701 0.81 KDM4E (0.61) KDM4EALDH1A1KMT2AMEN1KCNA3
SCHEMBL2608083 0.80 POLB (0.47) KDM4EALDH1A1CYP2D6TSHRPOLB
SCHEMBL2608079 0.76 CYP1A2 (0.42) KDM4EALDH1A1KMT2AMEN1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130012523-A1 PYRAZINONE DERIVATIVES, PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AND THEIR USES BROUGH STEPHEN (GB) 2013-01-10 US disclosed
US-20130012523-A1 PYRAZINONE DERIVATIVES, PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AND THEIR USES BROUGH STEPHEN (GB) 2013-01-10 US disclosed
US-8299246-B2 N-cyclopropyl-3-fluoro-5-[3-[[1-[2-[2- [(2-hydroxethyl)amino] ethoxy]phenyl] cyclopropyl] amino]-2-oxo-1 (2H)-pyrazinyl]-4-methyl-benzamide, or pharmaceutically acceptable salts thereof and their uses ASTRAZENECA AB (SE) 2012-10-30 US disclosed
US-20120214822-A1 N-CYCLOPROPYL-3-FLUORO-5-[3-[[1-[2-[2- [(2-HYDROXETHYL)AMINO] ETHOXY]PHENYL] CYCLOPROPYL] AMINO]-2-OXO- 1 (2H)-PYRAZINYL]-4-METHYL-BENZAMIDE, OR PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AND THEIR USES ASTRAZENECA AB (SE) 2012-08-23 US disclosed
US-8163905-B2 Compounds and their uses 708 ASTRAZENECA AB (SE) 2012-04-24 US disclosed
US-20120065214-A1 COMPOUNDS AND THEIR USES 708 ASTRAZENECA AB (SE) 2012-03-15 US disclosed
WO-2009001132-A1 PYRAZINONE DERIVATIVES AND THEIR USE IN THE TREATMENT OF LUNG DISEASES ASTRAZENECA AB (SE) 2008-12-31 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 (3 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-20120065214-A1 COMPOUNDS AND THEIR USES 708 CYP3A7, CYP2C8, CYP2C18 KDM4E 1788/4885ALDH1A1 340/4885KMT2A 3345/4885
US-20120214822-A1 N-CYCLOPROPYL-3-FLUORO-5-[3-[[1-[2-[2- [(2-HYDROXETHYL)AMINO] ETHOXY]PHENYL] CYCLOPROPYL] AMINO]-2-OXO- 1 (2H)-PYRAZINYL]-4-METHYL-BENZAMIDE, OR PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AND THEIR USES H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, H1-0, CYP3A5 KDM4E 450/4885ALDH1A1 243/4885KMT2A 487/4885
US-20130012523-A1 PYRAZINONE DERIVATIVES, PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF AND THEIR USES CYP3A7, CYP3A5, CYP2C19 KDM4E 2515/4885ALDH1A1 484/4885KMT2A 3987/4885

“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.