SCHEMBL21008407

SCHEMBL21008407

CC(=O)N1CC(C)CCc2ccc([N+](=O)[O-])cc21

nearest known ligand 0.48

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 5/20 0.45
▸ KDM4E B2RXH2 1/20 0.45
▸ HTT P42858 3/20 0.44
▸ ALDH1A1 P00352 6/20 0.44
▸ SMN1; SMN2 Q16637 3/20 0.44
▸ DRD2 P14416 1/20 0.42
▸ LMNA P02545 1/20 0.41
▸ HPGD P15428 1/20 0.40
▸ GAA P10253 1/20 0.40
▸ NOTUM Q6P988 1/20 0.40

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
SCHEMBL981641 0.81 NOTUM (0.60) MAPTHTTALDH1A1SMN1; SMN2DRD2
SCHEMBL3585115 0.79 NOTUM (0.56) MAPTHTTALDH1A1SMN1; SMN2DRD2
SCHEMBL30575716 0.79 NOTUM (0.56) MAPTHTTALDH1A1SMN1; SMN2DRD2
SCHEMBL399528 0.78 NOTUM (0.51) MAPTHTTALDH1A1SMN1; SMN2DRD2
SCHEMBL28360647 0.74 NOTUM (0.56) MAPTKDM4EHTTALDH1A1SMN1; SMN2
SCHEMBL27999083 0.73 MAPT (0.44) MAPTKDM4EHTTALDH1A1SMN1; SMN2
SCHEMBL27872558 0.73 DRD2 (0.57) MAPTHTTALDH1A1SMN1; SMN2DRD2
SCHEMBL5144014 0.72 KDM4E (0.58) MAPTKDM4EHTTALDH1A1SMN1; SMN2
SCHEMBL3735431 0.72 DRD2 (0.56) MAPTHTTALDH1A1SMN1; SMN2DRD2
SCHEMBL5798736 0.71 MAPT (0.67) MAPTKDM4EHTTALDH1A1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 — — US disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 — — 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-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 MAPT 4269/4885KDM4E 4262/4885HTT 1579/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 MAPT 4269/4885KDM4E 4262/4885HTT 1579/4885

“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.

Send feedback