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Sugi Predict / Compounds / SCHEMBL3339798

SCHEMBL3339798

SCHEMBL3339798

NC(=O)c1cccc(-c2ccc(CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ DHODH Q02127 1/20 0.51
▸ BACE1 P56817 2/20 0.49
▸ BACE2 Q9Y5Z0 1/20 0.48
▸ PLG P00747 1/20 0.47
▸ PLAU P00749 1/20 0.47
▸ PLAT P00750 1/20 0.47
▸ TACR1 P25103 1/20 0.47
▸ HDAC1 Q13547 1/20 0.46
▸ HDAC8 Q9BY41 1/20 0.46
▸ HDAC6 Q9UBN7 1/20 0.46
▸ CNR1 P21554 1/20 0.46
▸ VNN1 O95497 1/20 0.46
▸ ERN1 O75460 2/20 0.46
▸ NR3C2 P08235 1/20 0.45
▸ KIF11 P52732 1/20 0.45
▸ CCR6 P51684 1/20 0.43
▸ PDK2 Q15119 1/20 0.43
▸ RXRA P19793 1/20 0.43
▸ RXRB P28702 1/20 0.43
▸ RXRG P48443 1/20 0.43

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
SCHEMBL1348553 0.93 DHODH (0.60) DHODHBACE1PLGPLAUPLAT
SCHEMBL1347829 0.92 BACE1 (0.54) DHODHBACE1PLGPLAUPLAT
SCHEMBL1348560 0.85 KDM4E (0.56) DHODHBACE1PLGPLAUPLAT
SCHEMBL3342920 0.85 DHODH (0.54) DHODHBACE1PLGPLAUPLAT
SCHEMBL1345554 0.83 DPP4 (0.52) CNR1ERN1NR3C2AURKA
SCHEMBL1347900 0.83 CNR1 (0.55) DHODHHDAC1HDAC8HDAC6CNR1
SCHEMBL3340273 0.83 KDM4E (0.56) DHODHBACE1PLGPLAUPLAT
SCHEMBL13335589 0.82 EPHX2 (0.58) DHODHHDAC1HDAC8HDAC6CNR1
Hydrochloric Acid SCHEMBL3339664 0.82 DPP4 (0.51) CNR1ERN1NR3C2AURKA
SCHEMBL1345700 0.82 HTR2C (0.54) CNR1VNN1NR3C2

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-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-8633175-B2 Compounds as antagonists or inverse agonists at opioid receptors GLAXOSMITHKLINE LLC (US) 2014-01-21 — — 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 (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-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS OPRL1, OPRD1, OPRK1 DHODH 3944/4885BACE1 3397/4885BACE2 3217/4885
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 DHODH 3699/4885BACE1 3482/4885BACE2 3899/4885

“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.