SCHEMBL21250405

SCHEMBL21250405

COC(=O)c1ccc(NC2C=CC=C2)c([N+](=O)[O-])c1

nearest known ligand 0.67

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ VCAM1 P19320 1/20 0.53
▸ KMT2A Q03164 3/20 0.52
▸ HCAR3 P49019 7/20 0.51
▸ HPGD P15428 2/20 0.49
▸ MAPT P10636 4/20 0.48
▸ ALDH1A1 P00352 2/20 0.48
▸ RAB9A P51151 2/20 0.48
▸ LMNA P02545 2/20 0.48
▸ PTGER4 P35408 1/20 0.48
▸ NPC1 O15118 1/20 0.48
▸ PKM P14618 1/20 0.48
▸ CRHBP P24387 1/20 0.48
▸ CRHR2 Q13324 1/20 0.48
▸ MEN1 O00255 1/20 0.48
▸ GAA P10253 1/20 0.48

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
SCHEMBL23970849 0.83 HCAR3 (0.75) VCAM1KMT2AHCAR3HPGDMAPT
SCHEMBL5838082 0.81 HCAR3 (0.76) VCAM1KMT2AHCAR3HPGDALDH1A1
SCHEMBL1726941 0.80 HCAR3 (0.72) VCAM1KMT2AHCAR3HPGDMAPT
SCHEMBL5065370 0.80 HCAR3 (0.74) VCAM1KMT2AHCAR3HPGDMAPT
SCHEMBL15618587 0.79 HCAR3 (0.56) VCAM1KMT2AHCAR3HPGDMAPT
SCHEMBL15618326 0.79 HCAR3 (0.56) VCAM1KMT2AHCAR3HPGDMAPT
SCHEMBL15618364 0.79 HCAR3 (0.56) VCAM1KMT2AHCAR3HPGDMAPT
SCHEMBL9631245 0.79 VCAM1 (0.59) VCAM1KMT2AHCAR3HPGDMAPT
SCHEMBL22725418 0.79 HCAR3 (0.68) VCAM1KMT2AHCAR3HPGDMAPT
SCHEMBL7179457 0.79 HCAR3 (0.68) VCAM1KMT2AHCAR3HPGDMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230019129-A1 HEPATITIS B CORE PROTEIN ALLOSTERIC MODULATORS INDIANA UNIVERSITY RESEARCH AND TECHNOLOGY CORPORATION (US) 2023-01-19 — — US disclosed
EP-3349581-B1 HEPATITIS B CORE PROTEIN MODULATORS ASSEMBLY BIOSCIENCES INC (US) 2021-12-01 — — EP disclosed
US-10766890-B2 Hepatitis B core protein modulators ASSEMBLY BIOSCIENCES, INC. (US) 2020-09-08 — — US disclosed
US-10377748-B2 Hepatitis B core protein modulators ASSEMBLY BIOSCIENCES, INC. (US) 2019-08-13 — — 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-20230019129-A1 HEPATITIS B CORE PROTEIN ALLOSTERIC MODULATORS HAVCR2, MAVS, FABP1 VCAM1 3287/4885KMT2A 3024/4885HCAR3 3519/4885
US-10377748-B2 Hepatitis B core protein modulators HAVCR2, FABP1, MAVS VCAM1 2825/4885KMT2A 3544/4885HCAR3 3493/4885
US-10766890-B2 Hepatitis B core protein modulators HAVCR2, FABP1, MAVS VCAM1 2825/4885KMT2A 3544/4885HCAR3 3493/4885

“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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