SCHEMBL344561

SCHEMBL344561

COc1cccc(CNC(=S)NCCO)c1

nearest known ligand 0.64

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 4/20 0.62
PKM P14618 3/20 0.61
HTT P42858 2/20 0.61
LMNA P02545 2/20 0.61
ALDH1A1 P00352 5/20 0.58
POLB P06746 1/20 0.58
GAA P10253 2/20 0.56
MAPT P10636 2/20 0.56
MMP13 P45452 1/20 0.55
MEN1 O00255 1/20 0.52
KMT2A Q03164 1/20 0.52
ALOX12 P18054 1/20 0.51
CHRM2 P08172 1/20 0.51

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
SCHEMBL3815751 0.91 SMN1; SMN2 (0.72) SMN1; SMN2PKMHTTLMNAALDH1A1
SCHEMBL3822389 0.89 ALDH1A1 (0.62) SMN1; SMN2PKMHTTLMNAALDH1A1
SCHEMBL5517259 0.87 POLB (0.74) SMN1; SMN2PKMHTTLMNAALDH1A1
SCHEMBL3818872 0.85 SMN1; SMN2 (0.65) SMN1; SMN2PKMHTTLMNAALDH1A1
SCHEMBL7134961 0.85 ALDH1A1 (0.59) SMN1; SMN2PKMHTTLMNAALDH1A1
SCHEMBL5508615 0.84 ALDH1A1 (0.64) SMN1; SMN2PKMHTTLMNAALDH1A1
SCHEMBL3821905 0.84 ALDH1A1 (0.64) SMN1; SMN2PKMHTTLMNAALDH1A1
SCHEMBL5510217 0.84 ALDH1A1 (0.64) SMN1; SMN2PKMHTTLMNAALDH1A1
SCHEMBL3823784 0.84 ALDH1A1 (0.64) SMN1; SMN2PKMHTTLMNAALDH1A1
SCHEMBL1558245 0.82 SMN1; SMN2 (0.65) SMN1; SMN2PKMHTTLMNAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2013074320-A1 ALPHA-2B RECEPTOR AGONIST AND ANTICONVULSANT COMPOSITIONS FOR TREATING CHRONIC PAIN ALLERGAN, INC. (US) 2013-05-23 WO disclosed
US-20120083508-A1 ALPHA-2B RECEPTOR AGONIST AND ANTICONVULSANT COMPOSITIONS FOR TREATING CHRONIC PAIN ALLERGAN, INC. (US) 2012-04-05 US disclosed
US-20120083508-A1 ALPHA-2B RECEPTOR AGONIST AND ANTICONVULSANT COMPOSITIONS FOR TREATING CHRONIC PAIN ALLERGAN, INC. (US) 2012-04-05 US disclosed
EP-2428207-A1 Alpha-2B adrenergic receptor agonist and serotonin-norepinephrine reuptake inhibitor compositions for treating chronic pain Allergan, Inc. (US) 2012-03-14 EP disclosed
US-20100016355-A1 ALPHA-2B ADRENERGIC RECEPTOR AGONIST AND SEROTONIN-NOREPINEPHRINE REUPTAKE INHIBITOR COMPOSITIONS FOR TREATING CHRONIC PAIN GIL DANIEL W 2010-01-21 US disclosed
US-20100016355-A1 ALPHA-2B ADRENERGIC RECEPTOR AGONIST AND SEROTONIN-NOREPINEPHRINE REUPTAKE INHIBITOR COMPOSITIONS FOR TREATING CHRONIC PAIN GIL DANIEL W 2010-01-21 US disclosed
WO-2008079720-A1 ALPHA-2B RECEPTOR AGONIST AND ANTICONVULSANT COMPOSITIONS FOR TREATNG CHRONIC PAIN ALLERGAN, INC. (US) 2008-07-03 WO disclosed
WO-2008079728-A2 ALPHA-2B ADRENERGIC RECEPTOR AGONIST AND SEROTONIN-NOREPINEPHRINE REUPTAKE INHIBITOR COMPOSITIONS FOR TREATING CHRONIC PAIN ALLERGAN, INC. (US) 2008-07-03 WO disclosed
US-20080153825-A1 ALPHA-2B RECEPTOR AGONIST AND 5HT4 SEROTONIN RECEPTOR COMPOSITIONS FOR TREATING GASTROINTESTINAL MOTILITY DISORDERS ALLERGAN INC. 2008-06-26 US disclosed
US-20080153825-A1 ALPHA-2B RECEPTOR AGONIST AND 5HT4 SEROTONIN RECEPTOR COMPOSITIONS FOR TREATING GASTROINTESTINAL MOTILITY DISORDERS ALLERGAN INC. 2008-06-26 US disclosed
US-20080153927-A1 ALPHA-2B RECEPTOR AGONIST AND RELAXANT COMPOSITIONS FOR TREATING GASTROINTESTINAL MOTILITY DISORDERS ALLERGAN, INC. 2008-06-26 US disclosed
US-20080153927-A1 ALPHA-2B RECEPTOR AGONIST AND RELAXANT COMPOSITIONS FOR TREATING GASTROINTESTINAL MOTILITY DISORDERS ALLERGAN, INC. 2008-06-26 US disclosed
US-20080153881-A1 ALPHA-2B RECEPTOR AGONIST AND ACID REDUCER COMPOSITIONS FOR TREATING GASTROINTESTINAL MOTILITY DISORDERS ALLERGAN, INC. 2008-06-26 US disclosed
US-20080153874-A1 ALPHA-2B RECEPTOR AGONIST AND ANTICONVULSANT COMPOSITIONS FOR TREATING CHRONIC PAIN ALLERGAN INC. 2008-06-26 US disclosed
US-20080153881-A1 ALPHA-2B RECEPTOR AGONIST AND ACID REDUCER COMPOSITIONS FOR TREATING GASTROINTESTINAL MOTILITY DISORDERS ALLERGAN, INC. 2008-06-26 US disclosed
US-20080153874-A1 ALPHA-2B RECEPTOR AGONIST AND ANTICONVULSANT COMPOSITIONS FOR TREATING CHRONIC PAIN ALLERGAN INC. 2008-06-26 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 (6 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-20100016355-A1 ALPHA-2B ADRENERGIC RECEPTOR AGONIST AND SEROTONIN-NOREPINEPHRINE REUPTAKE INHIBITOR COMPOSITIONS FOR TREATING CHRONIC PAIN ADRA2B, ADRA1B, ADRB1 SMN1; SMN2 1031/4885PKM 3953/4885HTT 3784/4885
US-20080153881-A1 ALPHA-2B RECEPTOR AGONIST AND ACID REDUCER COMPOSITIONS FOR TREATING GASTROINTESTINAL MOTILITY DISORDERS ADRA2B, GPBAR1, MLNR SMN1; SMN2 863/4885PKM 3378/4885HTT 3311/4885
US-20120083508-A1 ALPHA-2B RECEPTOR AGONIST AND ANTICONVULSANT COMPOSITIONS FOR TREATING CHRONIC PAIN CNR2, OPRL1, OPRD1 SMN1; SMN2 1238/4885PKM 3890/4885HTT 3625/4885
US-20080153927-A1 ALPHA-2B RECEPTOR AGONIST AND RELAXANT COMPOSITIONS FOR TREATING GASTROINTESTINAL MOTILITY DISORDERS ADRA2B, ADRA1B, CCKBR SMN1; SMN2 642/4885PKM 2991/4885HTT 3564/4885
US-20080153825-A1 ALPHA-2B RECEPTOR AGONIST AND 5HT4 SEROTONIN RECEPTOR COMPOSITIONS FOR TREATING GASTROINTESTINAL MOTILITY DISORDERS HTR2B, HTR4, HTR3B SMN1; SMN2 810/4885PKM 3828/4885HTT 1845/4885
US-20080153874-A1 ALPHA-2B RECEPTOR AGONIST AND ANTICONVULSANT COMPOSITIONS FOR TREATING CHRONIC PAIN CNR2, OPRL1, OPRD1 SMN1; SMN2 1238/4885PKM 3890/4885HTT 3625/4885

“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.