SCHEMBL400641 — predicted protein targets

Predicted protein targets (top 20)

	gene	UniProt	supporting neighbours	confidence
▸	CYP1A2	P05177	2/20	0.61

▸	CYP3A4	P08684	2/20	0.61

▸	CYP2D6	P10635	2/20	0.61

▸	CYP2C19	P33261	2/20	0.61

▸	CYP2C9	P11712	1/20	0.61

▸	ABCC3	O15438	1/20	0.61

▸	NR1I2	O75469	1/20	0.61

▸	ABCB11	O95342	1/20	0.61

▸	NR3C1	P04150	1/20	0.61

▸	RARG	P13631	1/20	0.61

▸	CNR1	P21554	1/20	0.61

▸	OPRK1	P41145	1/20	0.61

▸	NR1H2	P55055	1/20	0.61

▸	PPARA	Q07869	1/20	0.61

▸	NR1H3	Q13133	1/20	0.61

▸	NR1I3	Q14994	1/20	0.61

▸	GLA	P06280	1/20	0.57

▸	HRH4	Q9H3N8	1/20	0.54

▸	SMN1; SMN2	Q16637	2/20	0.43

▸	KMT2A	Q03164	2/20	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.

Compound	similarity	top predicted	shared targets
SCHEMBL400642	1.00	CYP1A2 (0.61)	CYP1A2CYP3A4CYP2D6CYP2C19CYP2C9
SCHEMBL10038975	0.90	CYP1A2 (0.75)	CYP1A2CYP3A4CYP2D6CYP2C19CYP2C9
SCHEMBL397349	0.79	CYP1A2 (0.42)	CYP1A2CTSBCTSSCTSKMME
SCHEMBL397348	0.79	CYP1A2 (0.42)	CYP1A2CTSBCTSSCTSKMME
SCHEMBL27353538	0.79	CYP1A2 (0.71)	CYP1A2CYP3A4CYP2D6CYP2C19CYP2C9
SCHEMBL10038976	0.77	MME (0.62)	CYP1A2CYP3A4CYP2D6CYP2C19CYP2C9
Ecadotril SCHEMBL48974	0.76	CYP1A2 (1.00)	CYP1A2CYP3A4CYP2D6CYP2C19CYP2C9
Dexecadotril SCHEMBL1649041	0.76	CYP1A2 (1.00)	CYP1A2CYP3A4CYP2D6CYP2C19CYP2C9
Racecadotril SCHEMBL373243	0.76	CYP1A2 (1.00)	CYP1A2CYP3A4CYP2D6CYP2C19CYP2C9
SCHEMBL10038981	0.76	CYP1A2 (0.57)	CYP1A2CYP3A4CYP2D6CYP2C19CYP2C9

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-8101665-B2	Process for synthesis of tritiated and deuterated thiorphan and acetorphan	ROCHE PALO ALTO LLC (US)	2012-01-24	—	—	US	disclosed
US-8101665-B2	Process for synthesis of tritiated and deuterated thiorphan and acetorphan	ROCHE PALO ALTO LLC (US)	2012-01-24	—	—	US	disclosed
US-8101665-B2	Process for synthesis of tritiated and deuterated thiorphan and acetorphan	ROCHE PALO ALTO LLC (US)	2012-01-24	—	—	US	disclosed
US-20110319656-A1	PROCESS FOR SYNTHESIS OF TRITIATED AND DEUTERATED THIORPHAN AND ACETORPHAN	ROCHE PALO ALTO LLC	2011-12-29	—	—	US	disclosed
US-20110319656-A1	PROCESS FOR SYNTHESIS OF TRITIATED AND DEUTERATED THIORPHAN AND ACETORPHAN	ROCHE PALO ALTO LLC	2011-12-29	—	—	US	disclosed
US-20110319656-A1	PROCESS FOR SYNTHESIS OF TRITIATED AND DEUTERATED THIORPHAN AND ACETORPHAN	ROCHE PALO ALTO LLC	2011-12-29	—	—	US	disclosed
WO-2009077386-A1	PROCESS FOR SYNTHESIS OF TRITIATED AND DEUTERATED THIORPHAN AND ACETORPHAN	F. HOFFMANN-LA ROCHE AG (CH)	2009-06-25	—	—	WO	disclosed
WO-2009077386-A1	PROCESS FOR SYNTHESIS OF TRITIATED AND DEUTERATED THIORPHAN AND ACETORPHAN	F. HOFFMANN-LA ROCHE AG (CH)	2009-06-25	—	—	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 (1 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.

Patent	Title	Text reads most about	Predicted target · text-rank
US-20110319656-A1	PROCESS FOR SYNTHESIS OF TRITIATED AND DEUTERATED THIORPHAN AND ACETORPHAN	NAT1, ZRANB2, TXN	CYP1A2 91/4885CYP3A4 316/4885CYP2D6 138/4885

“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.