SCHEMBL6557114

SCHEMBL6557114

C=C1C=C(c2ccccc2)Oc2cc([N+](=O)[O-])ccc21

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.46
MAPT P10636 4/20 0.46
KMT2A Q03164 3/20 0.46
POLB P06746 2/20 0.46
MEN1 O00255 2/20 0.46
L3MBTL1 Q9Y468 2/20 0.46
RAB9A P51151 5/20 0.44
NPC1 O15118 4/20 0.42
SMN1; SMN2 Q16637 3/20 0.42
PTGS2 P35354 2/20 0.42
GPR3 P46089 1/20 0.41
PTPRC P08575 2/20 0.40
BCHE P06276 1/20 0.40
ACHE P22303 1/20 0.40
CES1 P23141 1/20 0.40
S100A4 P26447 1/20 0.40
OPRK1 P41145 1/20 0.39
CYP19A1 P11511 1/20 0.38
CYP3A4 P08684 1/20 0.38
TDP1 Q9NUW8 1/20 0.38

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
SCHEMBL6557145 0.74 CYP2A6 (0.34) ALDH1A1MAPTKMT2APOLBMEN1
SCHEMBL6391559 0.69 PTGS2 (0.69) ALDH1A1MAPTKMT2APOLBMEN1
SCHEMBL28207049 0.69 PTGS2 (0.73) ALDH1A1MAPTKMT2APOLBMEN1
SCHEMBL3019503 0.68 HSD17B10 (0.58) ALDH1A1MAPTKMT2APOLBMEN1
Formaldehyde SCHEMBL29219144 0.67 ALDH1A1 (0.59) ALDH1A1MAPTPOLBRAB9ASMN1; SMN2
SCHEMBL11685000 0.67 SMN1; SMN2 (0.44) ALDH1A1MAPTKMT2AMEN1L3MBTL1
SCHEMBL2137404 0.66 ALDH1A1 (0.63) ALDH1A1MAPTPOLBRAB9ASMN1; SMN2
SCHEMBL28056581 0.66 PTGS2 (0.56) ALDH1A1MAPTKMT2APOLBMEN1
SCHEMBL8382506 0.66 POLB (0.64) ALDH1A1MAPTKMT2APOLBMEN1
SCHEMBL10448853 0.66 PTGS2 (0.74) ALDH1A1MAPTKMT2APOLBRAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1489142-A1 Cationic dyes, method for the production thereof and colourants containing said compounds Wella Aktiengesellschaft (DE) 2004-12-22 EP claimed
EP-1404289-A1 1-BENZOPYRANE-DERIVATIVES AND COLOURING AGENTS CONTAINING THE SALTS THEREOF Wella Aktiengesellschaft (DE) 2004-04-07 EP claimed
EP-1397435-A1 CATIONIC DYES, METHOD FOR THE PRODUCTION THEREOF AND COLOURING AGENTS CONTAINING SAID COMPOUNDS Wella Aktiengesellschaft (DE) 2004-03-17 EP claimed
US-20040039202-A1 Cationic dyes, method for the production thereof, and colouring agents containing said compounds WELLA AKTIENGESELLSCHAFT (DE) 2004-02-26 US claimed
US-20030196281-A1 1-benzopyrane-derivatives and colouring agents containing the salts thereof WELLA AKTIENGESELLSCHAFT (DE) 2003-10-23 US claimed
WO-2003000799-A1 CATIONIC DYES, METHOD FOR THE PRODUCTION THEREOF AND COLOURING AGENTS CONTAINING SAID COMPOUNDS WELLA AKTIENGESELLSCHAFT (DE) 2003-01-03 WO claimed
WO-2003000214-A1 1-BENZOPYRANE-DERIVATIVES AND COLOURING AGENTS CONTAINING THE SALTS THEREOF WELLA AKTIENGESELLSCHAFT (DE) 2003-01-03 WO claimed
EP-1489142-A1 Cationic dyes, method for the production thereof and colourants containing said compounds Wella Aktiengesellschaft (DE) 2004-12-22 EP disclosed
EP-1404289-A1 1-BENZOPYRANE-DERIVATIVES AND COLOURING AGENTS CONTAINING THE SALTS THEREOF Wella Aktiengesellschaft (DE) 2004-04-07 EP disclosed
EP-1397435-A1 CATIONIC DYES, METHOD FOR THE PRODUCTION THEREOF AND COLOURING AGENTS CONTAINING SAID COMPOUNDS Wella Aktiengesellschaft (DE) 2004-03-17 EP disclosed
US-20040039202-A1 Cationic dyes, method for the production thereof, and colouring agents containing said compounds WELLA AKTIENGESELLSCHAFT (DE) 2004-02-26 US disclosed
US-20030196281-A1 1-benzopyrane-derivatives and colouring agents containing the salts thereof WELLA AKTIENGESELLSCHAFT (DE) 2003-10-23 US disclosed
WO-2003000799-A1 CATIONIC DYES, METHOD FOR THE PRODUCTION THEREOF AND COLOURING AGENTS CONTAINING SAID COMPOUNDS WELLA AKTIENGESELLSCHAFT (DE) 2003-01-03 WO disclosed
WO-2003000214-A1 1-BENZOPYRANE-DERIVATIVES AND COLOURING AGENTS CONTAINING THE SALTS THEREOF WELLA AKTIENGESELLSCHAFT (DE) 2003-01-03 WO 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-20040039202-A1 Cationic dyes, method for the production thereof, and colouring agents containing said compounds TYR, MPO, NISCH ALDH1A1 646/4885MAPT 3703/4885KMT2A 2803/4885
US-20030196281-A1 1-benzopyrane-derivatives and colouring agents containing the salts thereof KRT18, COL2A1, PHB1 ALDH1A1 9/4885MAPT 1389/4885KMT2A 1669/4885

“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.