SCHEMBL18630658

SCHEMBL18630658

O=C1COCCN1c1ccc(NCCCO)c([N+](=O)[O-])c1

nearest known ligand 0.60

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 11/20 0.60
▸ ALDH1A1 P00352 4/20 0.60
▸ SMN1; SMN2 Q16637 2/20 0.51
▸ POLB P06746 2/20 0.50
▸ PKM P14618 1/20 0.50
▸ KDM4E B2RXH2 1/20 0.48
▸ RAB9A P51151 1/20 0.47
▸ KMT2A Q03164 4/20 0.46
▸ MEN1 O00255 2/20 0.44
▸ F10 P00742 1/20 0.42
▸ LMNA P02545 2/20 0.41
▸ MAPK1 P28482 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
SCHEMBL9776288 0.85 MAPT (0.56) MAPTALDH1A1SMN1; SMN2POLBPKM
SCHEMBL18630712 0.84 ALDH1A1 (0.46) MAPTALDH1A1SMN1; SMN2F10
SCHEMBL18630889 0.82 MAPT (0.53) MAPTALDH1A1SMN1; SMN2POLBPKM
SCHEMBL9776298 0.78 MAPT (0.49) MAPTALDH1A1SMN1; SMN2POLBPKM
SCHEMBL18630765 0.77 MAPT (0.48) MAPTALDH1A1SMN1; SMN2POLBPKM
SCHEMBL18630763 0.75 BCL2 (0.48) MAPTALDH1A1SMN1; SMN2POLBKDM4E
SCHEMBL18631038 0.75 MAPT (0.47) MAPTALDH1A1SMN1; SMN2PKMKDM4E
SCHEMBL19180121 0.75 MAPT (0.65) MAPTALDH1A1SMN1; SMN2PKMKDM4E
SCHEMBL991899 0.74 LMNA (0.56) MAPTALDH1A1SMN1; SMN2PKMKMT2A
SCHEMBL2945030 0.73 HPGD (0.53) MAPTALDH1A1SMN1; SMN2POLBPKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-108290879-B Heteroaryl compounds as IRAK inhibitors and uses thereof 默克专利有限公司 2022-01-11 — — CN disclosed
EP-3350177-B1 HETEROARYL COMPOUNDS AS IRAK INHIBITORS AND USES THEREOF MERCK PATENT GMBH (DE) 2021-07-07 — — EP disclosed
US-10392375-B2 Heteroaryl compounds as IRAK inhibitors and uses thereof MERCK PATENT GMBH (DE) 2019-08-27 — — US disclosed
US-10059701-B2 Heteroaryl compounds as IRAK inhibitors and uses thereof MERCK PATENT GMBH (DE) 2018-08-28 — — US disclosed
US-20180237426-A1 HETEROARYL COMPOUNDS AS IRAK INHIBITORS AND USES THEREOF MERCK PATENT GMBH (DE) 2018-08-23 — — US disclosed
EP-3350177-A1 HETEROARYL COMPOUNDS AS IRAK INHIBITORS AND USES THEREOF Merck Patent GmbH (DE) 2018-07-25 — — EP disclosed
WO-2017049068-A1 HETEROARYL COMPOUNDS AS IRAK INHIBITORS AND USES THEREOF MERCK PATENT GMBH (DE) 2017-03-23 — — WO disclosed
US-20170081317-A1 HETEROARYL COMPOUNDS AS IRAK INHIBITORS AND USES THEREOF MERCK PATENT GMBH (DE) 2017-03-23 — — 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 (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-20180237426-A1 HETEROARYL COMPOUNDS AS IRAK INHIBITORS AND USES THEREOF IRAK2, IRAK3, IRAK1 MAPT 2476/4885ALDH1A1 2580/4885SMN1; SMN2 2182/4885
US-20170081317-A1 HETEROARYL COMPOUNDS AS IRAK INHIBITORS AND USES THEREOF IRAK2, IRAK3, IRAK1 MAPT 2476/4885ALDH1A1 2580/4885SMN1; SMN2 2182/4885
US-10392375-B2 Heteroaryl compounds as IRAK inhibitors and uses thereof IRAK2, IRAK3, IRAK1 MAPT 2476/4885ALDH1A1 2580/4885SMN1; SMN2 2182/4885
US-10059701-B2 Heteroaryl compounds as IRAK inhibitors and uses thereof IRAK2, IRAK3, IRAK1 MAPT 2476/4885ALDH1A1 2580/4885SMN1; SMN2 2182/4885

“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.

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