SCHEMBL21291444

SCHEMBL21291444

COC(=O)C1CCCN1S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]

nearest known ligand 0.51

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 8/20 0.51
HCRTR2 O43614 8/20 0.51
CASP3 P42574 1/20 0.48
FKBP1A P62942 1/20 0.44
ALDH1A1 P00352 2/20 0.43
MCOLN3 Q8TDD5 2/20 0.42
MAPK1 P28482 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
EPHX2 P34913 1/20 0.41
KMT2A Q03164 1/20 0.41
VCAM1 P19320 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
SCHEMBL29360904 1.00 HCRTR1 (0.51) HCRTR1HCRTR2CASP3FKBP1AALDH1A1
SCHEMBL19975023 0.97 FKBP1A (0.48) HCRTR1HCRTR2CASP3FKBP1AALDH1A1
SCHEMBL15656044 0.88 MAPT (0.54) HCRTR1HCRTR2CASP3FKBP1AALDH1A1
SCHEMBL19975052 0.86 HCRTR1 (0.49) HCRTR1HCRTR2ALDH1A1MCOLN3SMN1; SMN2
SCHEMBL19975050 0.86 HCRTR1 (0.49) HCRTR1HCRTR2ALDH1A1MCOLN3SMN1; SMN2
SCHEMBL7981690 0.84 ALDH1A1 (0.58) CASP3ALDH1A1MCOLN3SMN1; SMN2EPHX2
SCHEMBL28305430 0.83 HCRTR1 (0.53) HCRTR1HCRTR2CASP3FKBP1AALDH1A1
SCHEMBL19984545 0.83 HCRTR1 (0.53) HCRTR1HCRTR2CASP3FKBP1AALDH1A1
SCHEMBL19975403 0.80 HCRTR1 (0.50) HCRTR1HCRTR2CASP3FKBP1AALDH1A1
SCHEMBL3115162 0.80 HCRTR1 (0.62) HCRTR1HCRTR2CASP3FKBP1AALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220023311-A1 HEPATITIS B CORE PROTEIN MODULATORS ASSEMBLY BIOSCIENCES INC (US) 2022-01-27 US disclosed
US-10987360-B2 Hepatitis B core protein modulators ASSEMBLY BIOSCIENCES, INC. (US) 2021-04-27 US disclosed
US-20190255067-A1 HEPATITIS B CORE PROTEIN MODULATORS ASSEMBLY BIOSCIENCES INC (US) 2019-08-22 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-10987360-B2 Hepatitis B core protein modulators HAVCR2, FABP1, MAVS HCRTR1 4289/4885HCRTR2 4253/4885CASP3 4062/4885
US-20190255067-A1 HEPATITIS B CORE PROTEIN MODULATORS HAVCR2, FABP1, MAVS HCRTR1 4289/4885HCRTR2 4253/4885CASP3 4062/4885
US-20220023311-A1 HEPATITIS B CORE PROTEIN MODULATORS HAVCR2, FABP1, MAVS HCRTR1 4289/4885HCRTR2 4253/4885CASP3 4062/4885

“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.