SCHEMBL1799577

SCHEMBL1799577

O=[N+]([O-])c1scc(CCl)c1SCc1ccccc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.45
MAPT P10636 4/20 0.45
LMNA P02545 3/20 0.45
MEN1 O00255 4/20 0.40
KMT2A Q03164 4/20 0.40
TSHR P16473 2/20 0.40
GSTP1 P09211 1/20 0.37
GSTM2 P28161 1/20 0.37
POLB P06746 3/20 0.37
RAB9A P51151 1/20 0.37
CYP1A2 P05177 2/20 0.36
CYP3A4 P08684 2/20 0.36
CYP2C19 P33261 2/20 0.36
CYP2C9 P11712 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
TP53 P04637 1/20 0.36
HTT P42858 1/20 0.36
EGFR P00533 1/20 0.36
HPGD P15428 1/20 0.35
CTSB P07858 2/20 0.35

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
SCHEMBL335233 0.86 ALDH1A1 (0.45) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL17886203 0.81 ALDH1A1 (0.47) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL4779987 0.79 ALDH1A1 (0.39) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL4834129 0.78 ALDH1A1 (0.45) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL28018641 0.78 ALDH1A1 (0.45) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL1799154 0.77 ALDH1A1 (0.44) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL1523252 0.74 PKM (0.47) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL334730 0.72 ALDH1A1 (0.46) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL30111052 0.66 MEN1 (0.54) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL8327255 0.66 MEN1 (0.54) ALDH1A1MAPTLMNAMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7951800-B2 Anti-infective agents ABBOTT LABORATORIES, INC. (US) 2011-05-31 US disclosed
US-7951800-B2 Anti-infective agents ABBOTT LABORATORIES, INC. (US) 2011-05-31 US disclosed
US-20100120753-A1 Anti-Infective Agents ABBOTT LABORATORIES (US) 2010-05-13 US disclosed
US-20100120753-A1 Anti-Infective Agents ABBOTT LABORATORIES (US) 2010-05-13 US disclosed
US-7662958-B2 e.g. N-[3-{1-[(cyclobutyl)amino]-4-hydroxy-2-oxo-1,2-dihydro-quinolin -3-yl}-1,1-dioxo-1,4-dihydro-1 lambda 6-thieno[2,3-e][1,2,4]thiadiazin-7-yl)methyl]methane-sulfonamide; viricides for infections caused by an RNA-containing virus; hepatitis C virus (HCV) polymerase inhibitor; liver cirrhosis ABBVIE INC. 2010-02-16 US disclosed
US-7662958-B2 e.g. N-[3-{1-[(cyclobutyl)amino]-4-hydroxy-2-oxo-1,2-dihydro-quinolin -3-yl}-1,1-dioxo-1,4-dihydro-1 lambda 6-thieno[2,3-e][1,2,4]thiadiazin-7-yl)methyl]methane-sulfonamide; viricides for infections caused by an RNA-containing virus; hepatitis C virus (HCV) polymerase inhibitor; liver cirrhosis ABBVIE INC. 2010-02-16 US disclosed
US-20080214528-A1 ANTI-INFECTIVE AGENTS ABBVIE INC. 2008-09-04 US disclosed
US-20080214528-A1 ANTI-INFECTIVE AGENTS ABBVIE INC. 2008-09-04 US disclosed
WO-2008011337-A1 HCV INHIBITORS ABBOTT LABORATORIES (US) 2008-01-24 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-20080214528-A1 ANTI-INFECTIVE AGENTS NQO2, RSU1, RRS1 ALDH1A1 1406/4885MAPT 3818/4885LMNA 4789/4885
US-20100120753-A1 Anti-Infective Agents RSU1, NQO2, RRS1 ALDH1A1 1719/4885MAPT 3556/4885LMNA 4751/4885

“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.