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Sugi Predict / Compounds / SCHEMBL6744503

SCHEMBL6744503

SCHEMBL6744503

CC[n+]1ccc(Cl)c2ccc([N+](=O)[O-])cc21.CC[n+]1ccc(Cl)c2ccc([N+](=O)[O-])cc21.CC[n+]1ccc(Cl)c2ccc([N+](=O)[O-])cc21.CC[n+]1ccc(Cl)c2ccc([N+](=O)[O-])cc21.CC[n+]1ccc(Cl)c2ccc([N+](=O)[O-])cc21.CC[n+]1ccc(Cl)c2ccc([N+](=O)[O-])cc21.CC[n+]1ccc(Cl)c2ccc([N+](=O)[O-])cc21.CC[n+]1ccc(Cl)c2ccc([N+](=O)[O-])cc21.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ HSD17B10 Q99714 1/20 0.39
▸ CYP2C19 P33261 1/20 0.36
▸ ALDH1A1 P00352 5/20 0.36
▸ MAPT P10636 4/20 0.36
▸ VCAM1 P19320 2/20 0.35
▸ CYP2C9 P11712 1/20 0.35
▸ KMT2A Q03164 2/20 0.34
▸ NPSR1 Q6W5P4 2/20 0.34
▸ LMNA P02545 1/20 0.34
▸ HIF1A Q16665 1/20 0.34
▸ NHERF1 O14745 1/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ POLB P06746 1/20 0.33
▸ MAPK1 P28482 1/20 0.33
▸ TDP1 Q9NUW8 1/20 0.33

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
SCHEMBL6333892 0.94 HSD17B10 (0.44) HSD17B10CYP2C19ALDH1A1MAPTVCAM1
SCHEMBL6334962 0.91 HSD17B10 (0.40) HSD17B10CYP2C19ALDH1A1MAPTVCAM1
SCHEMBL6741615 0.90 HSD17B10 (0.39) HSD17B10CYP2C19ALDH1A1MAPTVCAM1
SCHEMBL6333065 0.81 HSD17B10 (0.40) HSD17B10CYP2C19ALDH1A1MAPTVCAM1
SCHEMBL6743936 0.76 KDM4E (0.39) ALDH1A1MAPTKMT2ANPSR1LMNA
SCHEMBL18768674 0.64 MAPT (0.46) HSD17B10CYP2C19ALDH1A1MAPTVCAM1
SCHEMBL7786691 0.62 HSD17B10 (0.62) HSD17B10CYP2C19ALDH1A1MAPTVCAM1
SCHEMBL13241715 0.62 HSD17B10 (0.62) HSD17B10ALDH1A1VCAM1KMT2ANPSR1
Dinitrochlorobenzene SCHEMBL28015617 0.62 HSD17B10 (0.56) HSD17B10ALDH1A1VCAM1KMT2AMAPK1
SCHEMBL19175214 0.61 HSD17B10 (0.47) HSD17B10CYP2C19ALDH1A1MAPTCYP2C9

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-1404289-A1 1-BENZOPYRANE-DERIVATIVES AND COLOURING AGENTS CONTAINING THE SALTS THEREOF Wella Aktiengesellschaft (DE) 2004-04-07 — — EP claimed
WO-2003000214-A1 1-BENZOPYRANE-DERIVATIVES AND COLOURING AGENTS CONTAINING THE SALTS THEREOF WELLA AKTIENGESELLSCHAFT (DE) 2003-01-03 — — WO claimed
EP-1404289-A1 1-BENZOPYRANE-DERIVATIVES AND COLOURING AGENTS CONTAINING THE SALTS THEREOF Wella Aktiengesellschaft (DE) 2004-04-07 — — EP disclosed
WO-2003000214-A1 1-BENZOPYRANE-DERIVATIVES AND COLOURING AGENTS CONTAINING THE SALTS THEREOF WELLA AKTIENGESELLSCHAFT (DE) 2003-01-03 — — WO disclosed