SCHEMBL6847822 — predicted protein targets

Known targets — ChEMBL curated mechanism

ABL1 ADRA1A ADRA1B ADRA1D ADRA2A ADRA2B ADRA2C ADRB2 AGTR1 BCL2 BCL2A1 BCL2L1 BCL2L10 BCL2L2 BCR BRAF CHRM1 CHRNA10 CHRNA9 DRD1 DRD2 DRD3 DRD4 DRD5 EGFR F2 FLT1 FLT4 GCK GHSR GNRHR GRIN1 GRIN2A GRIN2B GRIN2C GRIN2D GRIN3A GRIN3B HTR1A HTR1B HTR1D HTR2A HTR2C HTR3A IDH2 KDR KIT MAOB MCL1 MTTP P P4HB PDGFRB PIK3CA PIK3CB PIK3CD PIK3CG PIK3R1 PIK3R2 PIK3R3 PIK3R5 PIKFYVE ROCK1 ROCK2 SLC18A2 SLC6A2 SLC6A3 SLC6A4 TACR1 TUBA1A TUBA1B TUBA1C TUBA3C TUBA3E TUBA4A TUBB TUBB1 TUBB2A TUBB2B TUBB3 TUBB4A TUBB4B TUBB6 TUBB8 gyrA gyrB parC parE pol

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

	gene	UniProt	supporting neighbours	confidence
▸	CYP2A6	P11509	4/20	0.41

▸	ALDH1A1	P00352	8/20	0.38

▸	TYR	P14679	1/20	0.38

▸	CYP2A13	Q16696	1/20	0.38

▸	STS	P08842	1/20	0.37

▸	HSD17B10	Q99714	1/20	0.37

▸	ALDH5A1	P51649	1/20	0.37

▸	ABAT	P80404	1/20	0.37

▸	ALDH1A3	P47895	2/20	0.35

▸	ALDH3A1	P30838	1/20	0.35

▸	KDM4E	B2RXH2	3/20	0.33

▸	APOBEC3A	P31941	1/20	0.33

▸	APOBEC3G	Q9HC16	1/20	0.33

▸	MMP1	P03956	1/20	0.33

▸	MMP2	P08253	1/20	0.33

▸	MMP3	P08254	1/20	0.33

▸	MMP7	P09237	1/20	0.33

▸	MMP9	P14780	1/20	0.33

▸	MMP13	P45452	1/20	0.33

▸	SMN1; SMN2	Q16637	1/20	0.32

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
SCHEMBL2780476	0.87	CYP2A6 (0.52)	CYP2A6ALDH1A1TYRCYP2A13HSD17B10
SCHEMBL4830852	0.87	ALDH1A1 (0.42)	CYP2A6ALDH1A1TYRCYP2A13STS
Trifluoromethanesulfonic Acid SCHEMBL117933	0.85	CYP2A6 (0.36)	CYP2A6ALDH1A1TYRCYP2A13STS
Iodide SCHEMBL15412173	0.85	CYP2A6 (0.50)	CYP2A6ALDH1A1TYRCYP2A13HSD17B10
Bromide SCHEMBL1885936	0.85	CYP2A6 (0.50)	CYP2A6ALDH1A1TYRCYP2A13HSD17B10
SCHEMBL27942473	0.85	CYP2A6 (0.50)	CYP2A6ALDH1A1TYRCYP2A13HSD17B10
Iodide SCHEMBL15009902	0.85	CYP2A6 (0.50)	CYP2A6ALDH1A1TYRCYP2A13HSD17B10
SCHEMBL6847305	0.82	ALDH1A1 (0.39)	CYP2A6ALDH1A1TYRCYP2A13STS
SCHEMBL7051526	0.78	CYP2A6 (0.50)	CYP2A6ALDH1A1KDM4EMMP1MMP2
SCHEMBL7051527	0.75	PTGS1 (0.42)	CYP2A6ALDH1A1HSD17B10ALDH5A1ABAT

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
EP-1139990-B1	AGENT FOR DYING KERATIN FIBERS	HENKEL KGAA (DE)	2004-05-06	—	—	EP	claimed
EP-1300132-A2	Agent for dyeing keratinous fibres	Henkel Kommanditgesellschaft auf Aktien (DE)	2003-04-09	—	—	EP	claimed
EP-1139990-A1	AGENT FOR DYING KERATIN FIBERS	Henkel Kommanditgesellschaft auf Aktien (DE)	2001-10-10	—	—	EP	claimed
WO-2000038635-A1	AGENT FOR DYING KERATIN FIBERS	HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE)	2000-07-06	—	—	WO	claimed
EP-1139990-B1	AGENT FOR DYING KERATIN FIBERS	HENKEL KGAA (DE)	2004-05-06	—	—	EP	disclosed
EP-1300132-A2	Agent for dyeing keratinous fibres	Henkel Kommanditgesellschaft auf Aktien (DE)	2003-04-09	—	—	EP	disclosed
EP-1139990-A1	AGENT FOR DYING KERATIN FIBERS	Henkel Kommanditgesellschaft auf Aktien (DE)	2001-10-10	—	—	EP	disclosed
WO-2000038635-A1	AGENT FOR DYING KERATIN FIBERS	HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE)	2000-07-06	—	—	WO	disclosed