SCHEMBL4658986

SCHEMBL4658986

CCC(C(=O)O)c1cc([N+](=O)[O-])ccc1C

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.49
TDP1 Q9NUW8 3/20 0.49
TSHR P16473 2/20 0.49
AKR1C3 P42330 3/20 0.47
AKR1C2 P52895 3/20 0.47
LMNA P02545 2/20 0.45
CYP3A4 P08684 2/20 0.45
KMT2A Q03164 2/20 0.45
MAPT P10636 3/20 0.43
POLB P06746 2/20 0.43
MEN1 O00255 1/20 0.43
PKM P14618 1/20 0.43
NPY1R P25929 1/20 0.43
NPY2R P49146 1/20 0.43
TP53 P04637 1/20 0.43
HTT P42858 1/20 0.43
GAA P10253 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42

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
SCHEMBL4658090 0.87 TSHR (0.47) ALDH1A1TDP1TSHRLMNACYP3A4
SCHEMBL4656847 0.86 ALDH1A1 (0.52) ALDH1A1TDP1TSHRLMNACYP3A4
SCHEMBL4369639 0.85 GAA (0.50) ALDH1A1TSHRAKR1C3AKR1C2LMNA
SCHEMBL4369630 0.85 GAA (0.50) ALDH1A1TSHRAKR1C3AKR1C2LMNA
SCHEMBL4658227 0.85 ALDH1A1 (0.51) ALDH1A1TDP1TSHRLMNACYP3A4
SCHEMBL4658268 0.84 LMNA (0.48) ALDH1A1TDP1AKR1C3AKR1C2LMNA
SCHEMBL4658229 0.84 AKR1C3 (0.46) ALDH1A1AKR1C3AKR1C2LMNAMAPT
SCHEMBL508752 0.82 AKR1C3 (0.47) ALDH1A1AKR1C3AKR1C2MAPTPOLB
SCHEMBL4197252 0.82 CYP1A2 (0.50) ALDH1A1TDP1TSHRAKR1C3AKR1C2
SCHEMBL31248053 0.82 CYP1A2 (0.50) ALDH1A1TDP1TSHRAKR1C3AKR1C2

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
EP-1295864-B1 PROCESS FOR PREPARATION OF 1,5-DIAMINONAPHTHALENES MITSUI CHEMICALS POLYURETHANES (JP) 2008-12-03 EP disclosed
US-6737548-B2 REACTING AN ORTHO-ALKYLNITROBENZENE WITH VINYL COMPOUND IN PRESENCE OF A BASE TO PRODUCE AN INTERMEDIATE, CYCLIZING THE INTERMEDIATE TO FORM 5-NITRO-1-TETRALONE COMPOUND, THEN REACTING WITH AMINE TO PRODUCE DIAMINONAPHTHALENE COMPOUNDS MITSUI CHEMICALS, INC. (JP) 2004-05-18 US disclosed
US-20030176722-A1 Process for preparation of 1,5-diaminonaphthalenes MITSUI CHEMICALS POLYURETHANES, INC. (JP) 2003-09-18 US disclosed
EP-1295864-A1 PROCESS FOR PREPARATION OF 1,5-DIAMINONAPHTHALENES Mitsui Chemicals, Inc. (JP) 2003-03-26 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 (1 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-20030176722-A1 Process for preparation of 1,5-diaminonaphthalenes NOX5, NOX1, DPYD ALDH1A1 159/4885TDP1 234/4885TSHR 4208/4885

“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.