Toluene

Toluene

SCHEMBL3869236

CC(=O)Cc1ccc(C)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1

nearest known ligand 0.58

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 2/20 0.58
TDP1 Q9NUW8 1/20 0.58
SMN1; SMN2 Q16637 3/20 0.52
CTBP2 P56545 1/20 0.52
KMT2A Q03164 4/20 0.51
MEN1 O00255 3/20 0.51
CNR1 P21554 1/20 0.49
CNR2 P34972 1/20 0.49
LMNA P02545 3/20 0.47
POLB P06746 1/20 0.47
NPC1 O15118 3/20 0.47
RAB9A P51151 3/20 0.47
CES2 O00748 2/20 0.47
CES1 P23141 2/20 0.47
AKR1B1 P15121 1/20 0.46
PSMB8 P28062 1/20 0.46
PSMB5 P28074 1/20 0.46
TP53 P04637 1/20 0.46
HPGD P15428 1/20 0.46
TSHR P16473 2/20 0.46

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 SCHEMBL249116 1.00 L3MBTL1 (0.58) L3MBTL1TDP1SMN1; SMN2CTBP2KMT2A
Toluene SCHEMBL1076401 1.00 L3MBTL1 (0.58) L3MBTL1TDP1SMN1; SMN2CTBP2KMT2A
Toluene SCHEMBL9462510 1.00 L3MBTL1 (0.58) L3MBTL1TDP1SMN1; SMN2CTBP2KMT2A
Toluene SCHEMBL6422812 1.00 L3MBTL1 (0.58) L3MBTL1TDP1SMN1; SMN2CTBP2KMT2A
Toluene SCHEMBL9293975 1.00 L3MBTL1 (0.58) L3MBTL1TDP1SMN1; SMN2CTBP2KMT2A
Toluene SCHEMBL249639 1.00 L3MBTL1 (0.58) L3MBTL1TDP1SMN1; SMN2CTBP2KMT2A
Toluene SCHEMBL2053140 1.00 L3MBTL1 (0.58) L3MBTL1TDP1SMN1; SMN2CTBP2KMT2A
Toluene SCHEMBL249049 1.00 L3MBTL1 (0.58) L3MBTL1TDP1SMN1; SMN2CTBP2KMT2A
Toluene SCHEMBL1118344 1.00 L3MBTL1 (0.58) L3MBTL1TDP1SMN1; SMN2CTBP2KMT2A
Toluene SCHEMBL1143384 1.00 L3MBTL1 (0.58) L3MBTL1TDP1SMN1; SMN2CTBP2KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090118233-A1 Heterocyclic compounds having inhibitory activity against HIV integrase MURAI HITOSHI 2009-05-07 US disclosed
EP-2045242-A1 Heterocyclic compounds having inhibitory activity against HIV integrase Shionogi&Co., Ltd. (JP) 2009-04-08 EP disclosed
EP-1541558-B1 HETEROCYCLIC COMPOUNDS HAVING HIV INTEGRASE INHIBITORY ACTIVITY SHIONOGI & CO (JP) 2008-08-13 EP disclosed
US-7358249-B2 Heterocyclic compounds having inhibitory activity against HIV integrase SHIONOGI & CO., LTD. (JP) 2008-04-15 US disclosed
US-20060128669-A1 Heterocyclic compounds having inhibitory activity against hiv integrase SHIONOGI & CO., LTD. (JP) 2006-06-15 US disclosed
EP-1541558-A1 HETEROCYCLIC COMPOUND HAVING HIV INTEGRASE INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2005-06-15 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 (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-20090118233-A1 Heterocyclic compounds having inhibitory activity against HIV integrase CYP3A7, CDK7, CYP2A7 L3MBTL1 398/4885TDP1 675/4885SMN1; SMN2 4102/4885
US-20060128669-A1 Heterocyclic compounds having inhibitory activity against hiv integrase CYP3A7, CDK7, CYP2A7 L3MBTL1 398/4885TDP1 675/4885SMN1; SMN2 4102/4885

“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.