SCHEMBL13964436

SCHEMBL13964436

CC(F)S(=O)(=O)c1cc([N+](=O)[O-])cc(Br)c1N

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 7/20 0.53
▸ CYP3A4 P08684 3/20 0.53
▸ POLB P06746 1/20 0.42
▸ HTT P42858 1/20 0.42
▸ TDP1 Q9NUW8 1/20 0.36
▸ ESPL1 Q14674 1/20 0.35
▸ LMNA P02545 2/20 0.35
▸ CTSB P07858 1/20 0.35
▸ CA2 P00918 4/20 0.34
▸ CA1 P00915 3/20 0.34
▸ CA9 Q16790 3/20 0.34
▸ CA5A P35218 2/20 0.34
▸ CA3 P07451 2/20 0.34
▸ CA12 O43570 1/20 0.34
▸ CA4 P22748 1/20 0.34
▸ CA6 P23280 1/20 0.34
▸ CA7 P43166 1/20 0.34
▸ CA13 Q8N1Q1 1/20 0.34
▸ CA14 Q9ULX7 1/20 0.34
▸ CA5B Q9Y2D0 1/20 0.34

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
SCHEMBL1913665 0.88 ALDH1A1 (0.56) ALDH1A1CYP3A4POLBHTTTDP1
SCHEMBL9349723 0.81 ALDH1A1 (0.59) ALDH1A1CYP3A4POLBHTTTDP1
SCHEMBL25592597 0.81 ALDH1A1 (0.62) ALDH1A1CYP3A4POLBHTTTDP1
SCHEMBL11809314 0.79 ALDH1A1 (0.56) ALDH1A1CYP3A4POLBHTTTDP1
SCHEMBL11133671 0.78 ALDH1A1 (0.54) ALDH1A1CYP3A4POLBHTTTDP1
SCHEMBL219209 0.75 ALDH1A1 (0.80) ALDH1A1CYP3A4POLBHTTTDP1
SCHEMBL11815362 0.72 ALDH1A1 (0.51) ALDH1A1CYP3A4POLBHTTLMNA
Nitrogen SCHEMBL28796026 0.71 ALDH1A1 (0.74) ALDH1A1CYP3A4POLBHTTTDP1
SCHEMBL19526498 0.71 ALDH1A1 (0.62) ALDH1A1CYP3A4POLBHTTTDP1
SCHEMBL29973143 0.71 ALDH1A1 (0.67) ALDH1A1CYP3A4POLBHTTTDP1

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-20140357611-A1 COMPOUNDS AND METHODS OF TREATING OCULAR DISORDERS NATIONAL INSTITUTES OF HEALTH - DIRECTOR DEITR NIH 2014-12-04 — — US disclosed
US-20140235604-A1 COMPOUNDS AND METHODS OF TREATING OCULAR DISORDERS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2014-08-21 — — US disclosed
US-8722669-B2 Compounds and methods of treating ocular disorders CASE WESTERN RESERVE UNIVERSITY (US) 2014-05-13 — — US disclosed
US-20120295895-A1 COMPOUNDS AND METHODS OF TREATING OCULAR DISORDERS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2012-11-22 — — 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-20120295895-A1 COMPOUNDS AND METHODS OF TREATING OCULAR DISORDERS ALDH1A2, NR2E3, LRAT ALDH1A1 245/4885CYP3A4 2194/4885POLB 2624/4885
US-20140357611-A1 COMPOUNDS AND METHODS OF TREATING OCULAR DISORDERS ALDH1A2, TYR, HRH2 ALDH1A1 174/4885CYP3A4 1823/4885POLB 2151/4885
US-20140235604-A1 COMPOUNDS AND METHODS OF TREATING OCULAR DISORDERS ALDH1A2, NR2E3, LRAT ALDH1A1 245/4885CYP3A4 2194/4885POLB 2624/4885

“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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