SCHEMBL4358720

SCHEMBL4358720

C=CCc1c([N+](=O)[O-])ccc(O)c1O

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH5A1 P51649 1/20 0.44
ABAT P80404 1/20 0.44
HPGD P15428 3/20 0.42
TP53 P04637 2/20 0.42
TSHR P16473 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
CYP3A4 P08684 2/20 0.42
HIF1A Q16665 1/20 0.42
CTSB P07858 1/20 0.42
SRD5A1 P18405 1/20 0.42
GPR35 Q9HC97 3/20 0.40
MAPK1 P28482 2/20 0.40
ALDH1A1 P00352 2/20 0.40
HSD17B10 Q99714 2/20 0.39
ALOX15 P16050 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
GABRA1 P14867 1/20 0.38
GABRB2 P47870 1/20 0.38
POLB P06746 3/20 0.38
MAPT P10636 2/20 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
SCHEMBL7172390 0.82 GPR35 (0.46) ALDH5A1ABATHPGDTP53TSHR
SCHEMBL11758387 0.81 DTYMK (0.44) TSHRCYP3A4GPR35ALDH1A1ALOX15
SCHEMBL6093774 0.81 SRD5A1 (0.43) ALDH5A1ABATHPGDTP53TSHR
SCHEMBL3258910 0.80 GPR35 (0.51) HPGDTSHRSMN1; SMN2CYP3A4CTSB
SCHEMBL3882438 0.78 GPR35 (0.42) HPGDTP53TSHRSMN1; SMN2CYP3A4
SCHEMBL16345282 0.78 GPR35 (0.42) HPGDTP53TSHRSMN1; SMN2CYP3A4
SCHEMBL428326 0.78 GPR35 (0.42) TSHRCYP3A4GPR35ALDH1A1HSD17B10
SCHEMBL5590081 0.77 SMN1; SMN2 (0.46) ALDH5A1ABATHPGDTP53TSHR
SCHEMBL10923400 0.77 TDP1 (0.48) HPGDTSHRSMN1; SMN2GPR35MAPK1
SCHEMBL1413853 0.76 SRD5A1 (0.49) HPGDCYP3A4SRD5A1ALDH1A1GABRA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090042895-A1 Antidepressant Piperidine Derivatives of Heterocycle-Fused Benzodioxans WYETH (US) 2009-02-12 US disclosed
US-7479500-B2 Antidepressant piperidine derivatives of heterocyclefused benzodioxans WYETH (US) 2009-01-20 US disclosed
US-7419986-B2 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans WYETH (US) 2008-09-02 US disclosed
US-7381723-B2 Azabicyclylmethyl derivatives of 7,8-dihydro-1,6,9,-trioxa-3-aza-cyclopenta[a]naphthalene as 5-HT1A antagonists WYETH (US) 2008-06-03 US disclosed
US-7335666-B2 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans WYETH (US) 2008-02-26 US disclosed
EP-1537122-B9 ANTIDEPRESSANT INDOLEALKYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXAN METHYLAMINES WYETH CORP (US) 2007-10-31 EP disclosed
EP-1537122-B1 ANTIDEPRESSANT INDOLEALKYL DERIVATIVES OF HETEROCYCLE-FUSED BENZODIOXAN METHYLAMINES WYETH CORP (US) 2007-08-22 EP disclosed
US-20070004702-A1 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans WYETH (US) 2007-01-04 US disclosed
US-20060293301-A1 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans WYETH (US) 2006-12-28 US disclosed
EP-1375503-B1 Dioxino derivatives and their use as dopanine agonists WYETH CORP (US) 2006-12-27 EP disclosed
WO-2002088144-A2 ANTIDEPRESSANT AZAHETEROCYCLYLMETHYL DERIVATIVES OF 2,3-DIHYDRO-1,4-DIOXINO[2,3-f]QUINOXALINE WYETH (US) 2002-11-07 WO disclosed
WO-2002085912-A1 ANTIPSYCHOTIC AMINOMETHYL DERIVATIVES OF 7,8-DIHYDRO-3H-6,9-DIOXA-1,3-DIAZA-CYCLOPENTA[a]NAPHTHALENE WYETH (US) 2002-10-31 WO disclosed
US-6458802-B1 ANTIDEPRESSANTS, OBSESSIVE COMPULSIVE DISORDER, DIETETICS WYETH 2002-10-01 US disclosed
WO-2002072587-A1 ANTIDEPRESSANT AZAHETEROCYCLYMETHYL DERIVATIVES OF 2,3-DIHYDRO-1,4-DIOXINO[2,3-F]QUINOLINE WYETH (US) 2002-09-19 WO disclosed
US-5962465-A BRAIN DISORDERS; PSYCHOLOGICAL DISORDERS AMERICAN HOME PRODUCTS CORPORATION (US) 1999-10-05 US disclosed
EP-0932609-A1 AZAHETEROCYCLYMETHYL DERIVATIVES OF 2,3,8,9-TETRAHYDRO-7H-1,4-DIOXINO 2,3-e]INDOL-8-ONE AMERICAN HOME PRODUCTS CORPORATION (US) 1999-08-04 EP disclosed
US-5869490-A ADMINSTERING TO TREAT BRAIN DOPAMINE DYSREGULATION; SCHIZOPHRENIA AMERICAN HOME PRODUCTS CORPORATION (US) 1999-02-09 US disclosed
US-5756532-A Aminomethyl-2 3 8 9-tetrahydro-7H-1 4-dioxino 2 3-E!-indol-8-ones and derivatives AMERICAN HOME PRODUCTS CORPORATION (US) 1998-05-26 US disclosed
WO-1998016530-A1 AZAHETEROCYCLYMETHYL DERIVATIVES OF 2,3,8,9-TETRAHYDRO-7H-1,4-DIOXINO[2,3-e]INDOL-8-ONE AMERICAN HOME PRODUCTS CORPORATION (US) 1998-04-23 WO disclosed
EP-0771800-A2 Dioxino derivatives and their use as dopamine agonists AMERICAN HOME PRODUCTS CORPORATION (US) 1997-05-07 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 (3 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-20060293301-A1 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans CRH, HTR5A, DBH ALDH5A1 658/4885ABAT 152/4885HPGD 928/4885
US-20070004702-A1 Antidepressant azaheterocyclylmethyl derivatives of heterocycle-fused benzodioxans CRH, CYP19A1, HTR5A ALDH5A1 550/4885ABAT 209/4885HPGD 927/4885
US-20090042895-A1 Antidepressant Piperidine Derivatives of Heterocycle-Fused Benzodioxans HTR5A, OPRD1, CRH ALDH5A1 219/4885ABAT 248/4885HPGD 839/4885

“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.