Toluene

Toluene

SCHEMBL4171207

COC(OC)OC.Cc1ccccc1

nearest known ligand 0.61

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACHE P22303 5/20 0.61
LMNA P02545 2/20 0.61
TSHR P16473 1/20 0.61
ALOX12 P18054 1/20 0.61
CA4 P22748 2/20 0.39
HPGD P15428 2/20 0.39
KMT2A Q03164 1/20 0.38
TDP1 Q9NUW8 1/20 0.37
PKM P14618 1/20 0.36
CES2 O00748 1/20 0.36
CES1 P23141 1/20 0.36
DRD2 P14416 2/20 0.35
DRD4 P21917 2/20 0.35
DRD3 P35462 2/20 0.35
CA12 O43570 1/20 0.35
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
CA7 P43166 1/20 0.35
CA9 Q16790 1/20 0.35
CA14 Q9ULX7 1/20 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
Toluene SCHEMBL9799867 0.82 ACHE (0.79) ACHELMNATSHRALOX12CA4
Toluene SCHEMBL3456475 0.81 ACHE (0.58) ACHELMNATSHRALOX12CA4
Toluene SCHEMBL7645369 0.78
SCHEMBL12344943 0.78 ACHE (1.00) ACHELMNATSHRALOX12HPGD
Toluene SCHEMBL175861 0.78 ACHE (1.00) ACHELMNATSHRALOX12HPGD
Toluene SCHEMBL4429042 0.78 ACHE (1.00) ACHELMNATSHRALOX12HPGD
Toluene SCHEMBL1 0.78
Toluene SCHEMBL8938900 0.78 ACHE (1.00) ACHELMNATSHRALOX12HPGD
Toluene SCHEMBL4535818 0.78 ACHE (1.00) ACHELMNATSHRALOX12HPGD
Toluene SCHEMBL8824270 0.78 ACHE (1.00) ACHELMNATSHRALOX12HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090149528-A1 Cinnamic acid amides BAYER HEALTHCARE AG (DE) 2009-06-11 US disclosed
US-7402683-B2 3-(1,3-benzodioxol-5-yl)-N-{(1S)-3-[((1S)-2-methyl-1-{[(3R,4S)-4-methyl-2,5-dioxo-3-pyrrolidinyl]carbonyl}propyl)amino]-3-oxo-1-phenylpropyl}-2-propenamide; bactericide, bacterial infection; septic infections, bone and joint infections, skin infections; veterinary medicine BAYER HEALTHCARE AG (DE) 2008-07-22 US disclosed
US-7348357-B2 bactericide; derivatives of pseudopeptide Andrimid in which beta-phenylalanine amide is replaced by heteroaromatic or substituted aromatic amide; N-{(1S)-3-[((1S)-1-{[(3R,4S)-1,4-Dimethyl-2,5-dioxo-3-pyrrolidinyl]carbonyl}-2-methylpropyl)amino]-3-oxo-1-phenylpropyl}-2-pyridinecarboxamide; antibiotics BAYER HEALTHCARE AG (DE) 2008-03-25 US disclosed
US-20060183753-A1 Use of substituted 2,5-diamidoindoles for the treatment of urological diseases BAYER HEALTHCARE AG (DE) 2006-08-17 US disclosed
US-20060178369-A1 Cinnamic acid amides INTERMED DISCOVERY GMBH (DE) 2006-08-10 US disclosed
US-20060173040-A1 Arylamides BAYER HEALTHCARE AG (DE) 2006-08-03 US disclosed
US-7045544-B2 Substituted 2,5-diamidoindoles as ECE inhibitors for the treatment of cardiovascular diseases BAYER HEALTHCARE AG (DE) 2006-05-16 US disclosed
EP-1578418-A2 USE OF SUBSTITUTED 2,5-DIAMIDOINDOLES FOR THE TREATMENT OF UROLOGICAL DISEASES Bayer HealthCare AG (DE) 2005-09-28 EP disclosed
US-20050038101-A1 Substituted 2 5-diamidoindoles as ece inhibitors for the treatment of cardiovascular diseases BAYER HEALTHCARE AG (DE) 2005-02-17 US disclosed
WO-2004056768-A2 USE OF SUBSTITUTED 2,5-DIAMIDOINDOLES FOR THE TREATMENT OF UROLOGICAL DISEASES BAYER HEALTHCARE AG (DE) 2004-07-08 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 (5 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-20060178369-A1 Cinnamic acid amides PIGS, NISCH, PIGO ACHE 2389/4885LMNA 681/4885TSHR 3584/4885
US-20090149528-A1 Cinnamic acid amides PIGS, NISCH, PIGO ACHE 2389/4885LMNA 681/4885TSHR 3584/4885
US-20060173040-A1 Arylamides AADAC, AHR, ARSA ACHE 1903/4885LMNA 1393/4885TSHR 1358/4885
US-20060183753-A1 Use of substituted 2,5-diamidoindoles for the treatment of urological diseases DCK, UROD, QDPR ACHE 2404/4885LMNA 3132/4885TSHR 3306/4885
US-20050038101-A1 Substituted 2 5-diamidoindoles as ece inhibitors for the treatment of cardiovascular diseases ECE1, ECE2, EDNRA ACHE 1072/4885LMNA 2381/4885TSHR 2516/4885

“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.