SCHEMBL4657941

SCHEMBL4657941

CC(C)(C)c1ccc(CCCC#N)c([N+](=O)[O-])c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.40
MAPK1 P28482 5/20 0.40
NPC1 O15118 2/20 0.40
RAB9A P51151 2/20 0.40
GLA P06280 1/20 0.40
CASP3 P42574 1/20 0.40
HTT P42858 1/20 0.40
SENP8 Q96LD8 1/20 0.40
SENP7 Q9BQF6 1/20 0.40
SENP6 Q9GZR1 1/20 0.40
HPGD P15428 2/20 0.38
GPR35 Q9HC97 1/20 0.36
TDP1 Q9NUW8 3/20 0.36
PDK1 Q15118 1/20 0.35
MAPT P10636 3/20 0.34
LMNA P02545 2/20 0.34
TSHR P16473 1/20 0.34
KMT2A Q03164 1/20 0.34
ATM Q13315 1/20 0.34
GAA P10253 2/20 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
SCHEMBL4659297 0.79 ALDH1A1 (0.50) ALDH1A1MAPK1NPC1RAB9AGLA
SCHEMBL4659362 0.79 ALDH1A1 (0.47) ALDH1A1MAPK1NPC1RAB9AGLA
SCHEMBL6642332 0.76 ALDH1A1 (0.51) ALDH1A1MAPK1NPC1RAB9AGLA
SCHEMBL4658084 0.76 ALDH1A1 (0.50) ALDH1A1MAPK1NPC1RAB9AGLA
SCHEMBL28268276 0.75 ALDH1A1 (0.45) ALDH1A1MAPK1NPC1RAB9AGLA
SCHEMBL4657144 0.74 TSHR (0.49) ALDH1A1NPC1RAB9AHPGDMAPT
SCHEMBL2214742 0.74 ALDH1A1 (0.67) ALDH1A1HTTHPGDMAPTTSHR
SCHEMBL4656982 0.74 ALDH1A1 (0.57) ALDH1A1MAPK1NPC1RAB9AGLA
SCHEMBL8968754 0.73 VCAM1 (0.58) ALDH1A1MAPK1NPC1RAB9AGLA
SCHEMBL22688204 0.72 CYP1A2 (0.63) ALDH1A1MAPK1NPC1RAB9AGLA

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 159/4885MAPK1 108/4885NPC1 3789/4885

“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.