SCHEMBL5485573

SCHEMBL5485573

Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1C

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.62
TSHR P16473 3/20 0.62
TDP1 Q9NUW8 2/20 0.62
CYP3A4 P08684 3/20 0.58
PDE2A O00408 1/20 0.56
PDE5A O76074 1/20 0.56
ALOX15 P16050 1/20 0.56
NFKB1 P19838 1/20 0.56
APEX1 P27695 1/20 0.56
PDE4A P27815 1/20 0.56
BLM P54132 1/20 0.56
PDE1B Q01064 1/20 0.56
PMP22 Q01453 1/20 0.56
PDE4B Q07343 1/20 0.56
PDE4D Q08499 1/20 0.56
PDE7A Q13946 1/20 0.56
PDE1C Q14123 1/20 0.56
PDE7B Q9NP56 1/20 0.56
L3MBTL1 Q9Y468 1/20 0.50
KMT2A Q03164 2/20 0.47

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
SCHEMBL9346648 0.87 ALDH1A1 (0.60) ALDH1A1TSHRTDP1CYP3A4PDE2A
SCHEMBL8866719 0.87 KMT2A (0.53) ALDH1A1TSHRTDP1CYP3A4PDE2A
SCHEMBL29704102 0.85 ALDH1A1 (0.59) ALDH1A1TSHRTDP1CYP3A4PDE2A
SCHEMBL10530375 0.85 ALDH1A1 (0.58) ALDH1A1TSHRTDP1CYP3A4PDE2A
SCHEMBL468314 0.85 ALDH1A1 (0.58) ALDH1A1TSHRTDP1CYP3A4PDE2A
SCHEMBL468316 0.85 ALDH1A1 (0.58) ALDH1A1TSHRTDP1CYP3A4PDE2A
SCHEMBL138989 0.85 ALDH1A1 (0.58) ALDH1A1TSHRTDP1CYP3A4PDE2A
SCHEMBL526905 0.85 ALDH1A1 (0.59) ALDH1A1TSHRTDP1CYP3A4PDE2A
SCHEMBL8848558 0.85 ALDH1A1 (0.70) ALDH1A1TSHRTDP1CYP3A4PDE2A
SCHEMBL11763133 0.84 ALDH1A1 (0.45) ALDH1A1TSHRTDP1CYP3A4PDE2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7166585-B2 24-Sulfur-substituted analogs of 1α,25-dihydroxy vitamin D3 CYTOCHROMA INC. (CA) 2007-01-23 US disclosed
US-20040132695-A1 24-Sulfur-substituted analogs of 1 alpha, 25-dihydroxy vitamin D3 NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2004-07-08 US disclosed
EP-1419143-A1 24-SULFUR-SUBSTITUTED ANALOGS OF 1ALPHA,25-DIHYDROXY VITAMIN D3 JOHNS HOPKINS UNIVERSITY (US) 2004-05-19 EP disclosed
US-20030149005-A1 24-sulfur-substituted analogs of 1alpha, 25-dihydroxy vitamin D3 Opko IP Holdings II, Inc. (KY) 2003-08-07 US disclosed
WO-2003018545-A1 24-SULFUR-SUBSTITUTED ANALOGS OF 1Α,25-DIHYDROXY VITAMIN D¿3? JOHNS HOPKINS UNIVERSITY (US) 2003-03-06 WO disclosed
US-4826806-A CHROMOGENIC DYES SHIN NISSO KAKO CO., LTD. (JP) 1989-05-02 US disclosed
US-4382039-A Process for the preparation of 4-nitrotoluene-2-sulphonic acid BAYER AKTIENGESELLSCHAFT (DE) 1983-05-03 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-20030149005-A1 24-sulfur-substituted analogs of 1alpha, 25-dihydroxy vitamin D3 CYP24A1, CYP2R1, CYP27B1 ALDH1A1 333/4885TSHR 2069/4885TDP1 4167/4885
US-20040132695-A1 24-Sulfur-substituted analogs of 1 alpha, 25-dihydroxy vitamin D3 CYP24A1, CYP2R1, CYP27B1 ALDH1A1 277/4885TSHR 2301/4885TDP1 4144/4885

“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.