SCHEMBL21526388

SCHEMBL21526388

CC(C)(O)CN1CCC(n2cc([N+](=O)[O-])cn2)CC1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACVR1 Q04771 1/20 0.38
DRD4 P21917 1/20 0.36
SIGMAR1 Q99720 1/20 0.36
GSK3B P49841 2/20 0.36
DYRK1A Q13627 2/20 0.36
WNT1 P04628 1/20 0.36
ALDH1A1 P00352 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
CYP3A4 P08684 1/20 0.34
MAP3K7 O43318 1/20 0.34
TAB1 Q15750 1/20 0.34
GAA P10253 1/20 0.33
CYP2C9 P11712 1/20 0.33
CYP2C19 P33261 1/20 0.33
F2 P00734 2/20 0.33
PLAU P00749 2/20 0.33
ELANE P08246 2/20 0.33
ACHE P22303 2/20 0.33
AR P10275 1/20 0.32
GABRA1 P14867 1/20 0.32

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
SCHEMBL24222179 0.90 SIGMAR1 (0.38) DRD4SIGMAR1GSK3BDYRK1AWNT1
SCHEMBL21526533 0.88 GAA (0.34) ALDH1A1L3MBTL1GAACYP2C9CYP2C19
SCHEMBL21548860 0.86 DRD4 (0.35) DRD4SIGMAR1GSK3BDYRK1AALDH1A1
SCHEMBL22648384 0.83 ALDH1A1 (0.40) DRD4SIGMAR1GSK3BDYRK1AALDH1A1
SCHEMBL22648279 0.81 SIGMAR1 (0.47) DRD4SIGMAR1ALDH1A1L3MBTL1F2
SCHEMBL27059059 0.79 MAP3K7 (0.40) ALDH1A1L3MBTL1MAP3K7TAB1GAA
SCHEMBL1558099 0.79 SIRT6 (0.40) ACVR1GSK3BDYRK1AWNT1ALDH1A1
SCHEMBL1558028 0.79 SIGMAR1 (0.40) DRD4SIGMAR1ALDH1A1L3MBTL1MAP3K7
SCHEMBL16513259 0.79 DYRK1A (0.40) DRD4SIGMAR1GSK3BDYRK1AWNT1
SCHEMBL174612 0.78 F2 (0.41) DRD4SIGMAR1ALDH1A1L3MBTL1GAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3564232-B1 BMP-SIGNAL-INHIBITING COMPOUND RIKEN (JP) 2022-01-26 EP disclosed
US-10954216-B2 BMP-signal-inhibiting compound RIKEN (JP) 2021-03-23 US disclosed
US-10954216-B2 BMP-signal-inhibiting compound RIKEN (JP) 2021-03-23 US disclosed
US-20190337926-A1 BMP-SIGNAL-INHIBITING COMPOUND RIKEN (JP) 2019-11-07 US disclosed
US-20190337926-A1 BMP-SIGNAL-INHIBITING COMPOUND RIKEN (JP) 2019-11-07 US disclosed
EP-3564232-A1 BMP-SIGNAL-INHIBITING COMPOUND Riken (JP) 2019-11-06 EP 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-10954216-B2 BMP-signal-inhibiting compound BMP1, BMP2, BMP4 ACVR1 9/4885DRD4 4563/4885SIGMAR1 4769/4885
US-20190337926-A1 BMP-SIGNAL-INHIBITING COMPOUND BMP1, BMP2, BMPR2 ACVR1 9/4885DRD4 4715/4885SIGMAR1 4808/4885

“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.