Sugi Predict

Sugi Predict / Compounds / SCHEMBL438701

SCHEMBL438701

SCHEMBL438701

[CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CN1CCC[C@H](O)C1

nearest known ligand 0.61

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ KDM4E B2RXH2 3/20 0.61
▸ ALDH1A1 P00352 2/20 0.49
▸ KMT2A Q03164 3/20 0.46
▸ MEN1 O00255 2/20 0.46
▸ OPRK1 P41145 3/20 0.43
▸ OPRM1 P35372 1/20 0.43
▸ OPRD1 P41143 1/20 0.43
▸ KCNA3 P22001 1/20 0.43
▸ MAPK1 P28482 1/20 0.41
▸ CYP2D6 P10635 2/20 0.41
▸ TSHR P16473 1/20 0.41
▸ POLB P06746 1/20 0.41
▸ HPGD P15428 1/20 0.41
▸ SMN1; SMN2 Q16637 1/20 0.41

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
SCHEMBL435991 1.00 KDM4E (0.61) KDM4EALDH1A1KMT2AMEN1OPRK1
SCHEMBL438881 0.93 KCNA3 (0.51) KDM4EOPRK1OPRM1OPRD1KCNA3
SCHEMBL436894 0.85 KCNA3 (0.50) KDM4EALDH1A1KMT2AMEN1OPRK1
SCHEMBL435963 0.83 POLB (0.45) KDM4EALDH1A1KMT2AMEN1OPRK1
SCHEMBL438819 0.82 POLB (0.44) KDM4EALDH1A1KMT2AMEN1OPRK1
SCHEMBL468956 0.81 KDM4E (0.65) KDM4EALDH1A1KMT2AMEN1OPRK1
SCHEMBL469063 0.81 KDM4E (0.65) KDM4EALDH1A1KMT2AMEN1OPRK1
SCHEMBL13559352 0.79 KDM4E (0.62) KDM4EALDH1A1KMT2AMEN1OPRK1
SCHEMBL13559354 0.79 KDM4E (0.62) KDM4EALDH1A1KMT2AMEN1OPRK1
SCHEMBL438868 0.78 SIGMAR1 (0.49) 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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150073136-A1 PYRAZINONE DERIVATIVES ASTRAZENECA AB (SE) 2015-03-12 — — US disclosed
US-8889692-B2 Pyrazinone derivatives, pharmaceutically acceptance salts thereof and their uses ASTRAZENECA AB (SE) 2014-11-18 — — 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

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-20150073136-A1 PYRAZINONE DERIVATIVES CYP3A7, CYP3A4, CYP2D6 KDM4E 2253/4885ALDH1A1 466/4885KMT2A 4194/4885

“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.