SCHEMBL4349307

SCHEMBL4349307

COc1ccc(OCCCBr)c(C2Sc3ccccc3N2C(C)=O)c1

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 1/20 0.53
▸ MAPT P10636 2/20 0.39
▸ POLB P06746 2/20 0.39
▸ HPGD P15428 2/20 0.36
▸ HSD17B3 P37058 1/20 0.36
▸ KDM4E B2RXH2 1/20 0.36
▸ NPC1 O15118 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.36
▸ RAB9A P51151 1/20 0.36
▸ SMN1; SMN2 Q16637 1/20 0.36
▸ MTNR1B P49286 2/20 0.35
▸ MTNR1A P48039 1/20 0.35
▸ PTGDR2 Q9Y5Y4 1/20 0.35
▸ BCHE P06276 2/20 0.34
▸ ACHE P22303 1/20 0.34

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
SCHEMBL11000800 0.97 CYP3A4 (0.53) CYP3A4MAPTPOLBHPGDHSD17B3
SCHEMBL10999085 0.96 CYP3A4 (0.52) CYP3A4MAPTPOLBHPGDHSD17B3
SCHEMBL11001713 0.91 CYP3A4 (0.54) CYP3A4MAPTPOLBHPGDHSD17B3
SCHEMBL4347254 0.91 CYP3A4 (0.54) CYP3A4MAPTPOLBHPGDHSD17B3
SCHEMBL9965800 0.89 CYP3A4 (0.56) CYP3A4MAPTPOLBKDM4EALDH1A1
Hydrochloric Acid SCHEMBL4350442 0.88 CYP3A4 (0.56) CYP3A4MAPTPOLBKDM4EALDH1A1
SCHEMBL13892932 0.88 CYP3A4 (0.59) CYP3A4MAPTPOLBHSD17B3KDM4E
Hydrochloric Acid SCHEMBL4349682 0.88 CYP3A4 (0.51) CYP3A4MAPTPOLBKDM4EALDH1A1
Hydrochloric Acid SCHEMBL4356826 0.87 CYP3A4 (0.55) CYP3A4MAPTPOLBKDM4EALDH1A1
Hydrochloric Acid SCHEMBL4344514 0.87 CYP3A4 (0.58) CYP3A4MAPTPOLBHSD17B3KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1496053-B1 Kappa-opioid receptor agonist comprising a 2-phenylbenzothiazoline derivative SANTEN PHARMACEUTICAL CO LTD (JP) 2012-06-20 — — EP disclosed
EP-1496053-B1 Kappa-opioid receptor agonist comprising a 2-phenylbenzothiazoline derivative SANTEN PHARMACEUTICAL CO LTD (JP) 2012-06-20 — — EP disclosed
EP-2042173-A2 Kappa-opioid receptor agonist comprising 2-phenylbenzothiazoline derivative SANTEN PHARMACEUTICAL CO., LTD. (JP) 2009-04-01 — — EP disclosed
EP-2042173-A2 Kappa-opioid receptor agonist comprising 2-phenylbenzothiazoline derivative SANTEN PHARMACEUTICAL CO., LTD. (JP) 2009-04-01 — — EP disclosed
US-7410987-B2 Method for treating pain or pruritis by administering κ-opioid receptor agonist comprising 2-phenylbenzothiazoline derivative SANTEN PHARMACEUTICAL CO., LTD. (JP) 2008-08-12 — — US disclosed
US-7410987-B2 Method for treating pain or pruritis by administering κ-opioid receptor agonist comprising 2-phenylbenzothiazoline derivative SANTEN PHARMACEUTICAL CO., LTD. (JP) 2008-08-12 — — US disclosed
US-7410987-B2 Method for treating pain or pruritis by administering κ-opioid receptor agonist comprising 2-phenylbenzothiazoline derivative SANTEN PHARMACEUTICAL CO., LTD. (JP) 2008-08-12 — — US disclosed
US-7112598-B2 κ opioid receptor agonist comprising 2-phenylbenzothiazoline derivative SANTEN PHARMACEUTICAL CO., LTD. (JP) 2006-09-26 — — US disclosed
US-20060205796-A1 Method for treating pain or pruritis by administering opinoid receptor agonist comprising 2-phenylbenzothiazoling derivative SANTEN PHARMACEUTICAL CO., LTD. (JP) 2006-09-14 — — US disclosed
US-20050113430-A1 Kappa-opioid receptor agonist comprising 2-phenylbenzothiazoline derivative SANTEN PHARMACEUTICAL CO., LTD (JP) 2005-05-26 — — US disclosed
EP-1496053-A1 KAPPA-OPIOID RECEPTOR AGONIST COMPRISING 2-PHENYLBENZOTHIAZOLINE DERIVATIVE SANTEN PHARMACEUTICAL CO., LTD. (JP) 2005-01-12 — — 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 (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-20050113430-A1 Kappa-opioid receptor agonist comprising 2-phenylbenzothiazoline derivative OPRK1, OPRD1, OPRL1 CYP3A4 361/4885MAPT 1694/4885POLB 2191/4885
US-20060205796-A1 Method for treating pain or pruritis by administering opinoid receptor agonist comprising 2-phenylbenzothiazoling derivative OPRL1, OPRK1, OPRD1 CYP3A4 701/4885MAPT 1944/4885POLB 2949/4885

“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.

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