SCHEMBL1786895

SCHEMBL1786895

COC(=O)c1ccc(-c2ccc(CNCCc3cccs3)s2)cc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 7/20 0.45
NPC1 O15118 6/20 0.45
MAPT P10636 3/20 0.45
TP53 P04637 1/20 0.45
ATM Q13315 1/20 0.45
SMN1; SMN2 Q16637 4/20 0.44
HDAC8 Q9BY41 2/20 0.42
BRD4 O60885 1/20 0.42
HDAC3 O15379 1/20 0.42
HDAC1 Q13547 1/20 0.42
HDAC2 Q92769 1/20 0.42
KMT2A Q03164 3/20 0.41
L3MBTL1 Q9Y468 2/20 0.41
MEN1 O00255 1/20 0.41
BLM P54132 1/20 0.41
CTDSP1 Q9GZU7 1/20 0.41
TAAR1 Q96RJ0 1/20 0.41
DNMT1 P26358 1/20 0.41
ALDH1A1 P00352 1/20 0.41
POLB P06746 1/20 0.40

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
SCHEMBL12607760 0.86 OPRM1 (0.46) RAB9ANPC1MAPTSMN1; SMN2HDAC8
SCHEMBL1785224 0.82 OPRM1 (0.42) RAB9ANPC1SMN1; SMN2HDAC8HDAC3
Trifluoroacetic Acid SCHEMBL3342509 0.80 OPRM1 (0.41) RAB9ANPC1SMN1; SMN2HDAC8HDAC3
SCHEMBL3340266 0.80 MEN1 (0.46) RAB9ANPC1MAPTTP53KMT2A
SCHEMBL3342513 0.78 MEN1 (0.44) RAB9ANPC1MAPTTP53ATM
SCHEMBL608836 0.74 LOXL2 (0.47) RAB9ANPC1MAPTTP53ATM
SCHEMBL3193250 0.72 MAPT (0.66) RAB9ANPC1MAPTTP53ATM
SCHEMBL7336149 0.72 MAPT (0.66) RAB9ANPC1MAPTTP53ATM
SCHEMBL8924338 0.71 CYP4A11 (0.59) RAB9ANPC1MAPTTP53ATM
SCHEMBL4963842 0.70 OPRM1 (0.48) RAB9ANPC1MAPTSMN1; SMN2HDAC8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors GLAXOSMITHKLINE LLC 2014-10-30 US disclosed
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors GLAXOSMITHKLINE LLC 2014-10-30 US disclosed
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors GLAXOSMITHKLINE LLC 2014-10-30 US disclosed
US-8822518-B2 Compounds as antagonists or inverse agonists of opioid receptors for treatment of addiction GLAXOSMITHKLINE LLC (US) 2014-09-02 US disclosed
US-8822518-B2 Compounds as antagonists or inverse agonists of opioid receptors for treatment of addiction GLAXOSMITHKLINE LLC (US) 2014-09-02 US disclosed
US-8633175-B2 Compounds as antagonists or inverse agonists at opioid receptors GLAXOSMITHKLINE LLC (US) 2014-01-21 US disclosed
US-8633175-B2 Compounds as antagonists or inverse agonists at opioid receptors GLAXOSMITHKLINE LLC (US) 2014-01-21 US disclosed
US-8633175-B2 Compounds as antagonists or inverse agonists at opioid receptors GLAXOSMITHKLINE LLC (US) 2014-01-21 US disclosed
US-20110124559-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2011-05-26 US disclosed
US-20110124559-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2011-05-26 US disclosed
US-20110124559-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2011-05-26 US disclosed
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS IGNAR DIANE MICHELE 2010-05-06 US disclosed
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS IGNAR DIANE MICHELE 2010-05-06 US disclosed
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS IGNAR DIANE MICHELE 2010-05-06 US disclosed
WO-2008021849-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2008-02-21 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 (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-20110124559-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS OPRL1, OPRM1, OPRK1 RAB9A 1186/4885NPC1 3467/4885MAPT 1920/4885
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS OPRL1, OPRD1, OPRK1 RAB9A 2340/4885NPC1 3112/4885MAPT 2881/4885
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 RAB9A 1186/4885NPC1 3467/4885MAPT 1920/4885

“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.