SCHEMBL499418

SCHEMBL499418

O=C(O)CCc1nc2c(Cl)cccc2n1CP(=O)(O)O

nearest known ligand 0.46

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 9/20 0.46
PPARG P37231 1/20 0.44
USP5 P45974 2/20 0.43
USP16 Q9Y5T5 2/20 0.43
USP3 Q9Y6I4 2/20 0.43
BRAP Q7Z569 1/20 0.43
ISG15 P05161 1/20 0.41
ALOX5AP P20292 1/20 0.41
PIN1 Q13526 1/20 0.39
LMNA P02545 1/20 0.38
TBXA2R P21731 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
SCHEMBL8708288 0.83 FBP1 (0.41) HDAC6USP5USP16USP3BRAP
SCHEMBL499416 0.70 HDAC6 (0.54) HDAC6PIN1LMNA
SCHEMBL8708279 0.65 TBXA2R (0.54) HDAC6PIN1TBXA2R
SCHEMBL2109135 0.62 AKR1B1 (0.63)
SCHEMBL8779864 0.59 APEX1 (0.44)
SCHEMBL20339502 0.59 PARP1 (0.72)
SCHEMBL9466194 0.59 PTGER4 (0.47) PPARG
SCHEMBL22102704 0.59 KDM4E (0.50)
SCHEMBL12362580 0.59 HSP90AB1 (0.49) HDAC6PPARGLMNA
SCHEMBL4699564 0.58 TAAR1 (0.55)

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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2014-06-12 US disclosed
US-8673909-B2 Indole compounds and methods for treating visceral pain NEURAXON, INC. (CA) 2014-03-18 US disclosed
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2014-02-20 US disclosed
US-8618286-B2 Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2013-12-31 US disclosed
US-8586620-B2 Substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2013-11-19 US disclosed
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2012-05-17 US disclosed
US-8106043-B2 Benzoxazines, benzothiazines, and related compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2012-01-31 US disclosed
US-20110212947-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC. (CA) 2011-09-01 US disclosed
US-7989447-B2 1,5 and 3,6-substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2011-08-02 US disclosed
US-7951940-B2 neuronal nitric oxide synthase (nNOS) isoform inhibitors; 2-ethyl-1-(1H-indol-5-yl)-isothiourea; neurogenerative disorders, stroke, reperfusion injury, head trauma, migraine headache, neuropathic pain, drug abuse, hyperalgesia NEURAXON, INC. (CA) 2011-05-31 US disclosed
WO-2010000073-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2010-01-07 WO disclosed
US-20090192157-A1 INDOLE COMPOUNDS AND METHODS FOR TREATING VISCERAL PAIN NEURAXON, INC. (CA) 2009-07-30 US disclosed
US-20090131503-A1 3,5 - SUBSTITUTED INDOLE COMPOUNDS HAVING NOS AND NOREPINEPHRINE REUPTAKE INHIBITORY ACTIVITY NEURAXON, INC (CA) 2009-05-21 US disclosed
EP-2010527-A1 1,5 AND 3,6- SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY Neuraxon Inc. (CA) 2009-01-07 EP disclosed
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC. (CA) 2008-10-09 US disclosed
US-20080234237-A1 QUINOLONE AND TETRAHYDROQUINOLONE AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2008-09-25 US disclosed
US-7375219-B2 Substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2008-05-20 US disclosed
US-20070254940-A1 1,5 And 3,6- substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2007-11-01 US disclosed
WO-2007118314-A1 1,5 AND 3,6- SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2007-10-25 WO disclosed
US-20060258721-A1 Substituted indole compounds having NOS inhibitory activity NEURAXON INC. (CA) 2006-11-16 US 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 (10 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-20090131503-A1 3,5 - SUBSTITUTED INDOLE COMPOUNDS HAVING NOS AND NOREPINEPHRINE REUPTAKE INHIBITORY ACTIVITY SLC6A2, AANAT, NOS3 HDAC6 2382/4885PPARG 3525/4885USP5 1793/4885
US-20110212947-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 HDAC6 766/4885PPARG 3129/4885USP5 1698/4885
US-20120122855-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 HDAC6 415/4885PPARG 988/4885USP5 1034/4885
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 HDAC6 766/4885PPARG 3129/4885USP5 1698/4885
US-20060258721-A1 Substituted indole compounds having NOS inhibitory activity NOS2, NOS1, NOS3 HDAC6 766/4885PPARG 3129/4885USP5 1698/4885
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 HDAC6 766/4885PPARG 3129/4885USP5 1698/4885
US-20080234237-A1 QUINOLONE AND TETRAHYDROQUINOLONE AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS1, NOS2, NOS3 HDAC6 658/4885PPARG 1944/4885USP5 1275/4885
US-20070254940-A1 1,5 And 3,6- substituted indole compounds having NOS inhibitory activity NOS1, NOS3, NOS2 HDAC6 1170/4885PPARG 3270/4885USP5 1582/4885
US-20090192157-A1 INDOLE COMPOUNDS AND METHODS FOR TREATING VISCERAL PAIN TPH1, NOS1, IDO1 HDAC6 1016/4885PPARG 4325/4885USP5 1799/4885
US-20140163016-A1 BENZOXAZINES, BENZOTHIAZINES, AND RELATED COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 HDAC6 415/4885PPARG 988/4885USP5 1034/4885

“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.