SCHEMBL9510094 — predicted protein targets

Known targets — ChEMBL curated mechanism

ABCC8 ACE ADORA1 ADORA2A ADORA2B ADORA3 ALDH5A1 ALOX5 ALOX5AP ATP4A ATP4B BRAF CA1 CA12 CA2 CA4 CYSLTR1 DHFR DPEP1 EDNRA EDNRB ESR2 F10 FDPS FGF1 GABBR1 GABBR2 GABRA1 GABRA2 GABRA3 GABRA4 GABRA5 GABRA6 GABRB1 GABRB2 GABRB3 GABRD GABRE GABRG1 GABRG2 GABRG3 GABRP GABRQ GART GNRHR GSC1 HMGCR IMPDH1 IMPDH2 KCNJ11 LY96 NOD2 NR3C1 NS3 NS4A NS5b P2RY1 P2RY12 P2RY2 P2RY4 P2RY6 PBP2X PDE3A PDE3B PDE4A PDE4B PDE4C PDE4D PDK1 PDK2 PDK3 PDK4 PPARG PPAT PTGIR PTGS1 PTGS2 RAF1 RYR1 RYR3 SCN10A SCN11A SCN1A SCN2A SCN3A SCN4A SCN5A SCN7A SCN8A SCN9A SERPINC1 SLC12A1 SLC12A3 SYK THRA THRB TLR3 TLR4 TLR9 TUBA1A TUBA1B TUBA1C TUBA3C TUBA3E TUBA4A TUBB TUBB1 TUBB2A TUBB2B TUBB3 TUBB4A TUBB4B TUBB6 TUBB8 TYMS VKORC1 XDH bla blaIMP-1 blaOXA-33 blaOXA-58 blaT-3 blaT-4 blaT-5 blaT-6 dacA dacB dacC folA folP folP1 ftsI fusA gag gyrA gyrB mecA mrcA mrcB mrdA pbp1a pbp1b pbp2 pbp2a pbp2b pbp3 pbp4 pbpA pbpB pbpC pbpF pol ponB rplA rplB rplC rplD rplE rplF rplJ rplK rplL rplM rplN rplO rplP rplQ rplR rplS rplT rplU rplV rplW rplX rplY rpmA rpmB rpmC rpmD rpmE rpmF rpmG rpmH rpmI rpmJ rpoA rpoB rpoC rpoZ rpsA rpsB rpsC rpsD rpsE rpsF rpsG rpsH rpsI rpsJ rpsK rpsL rpsM rpsN rpsO rpsP rpsQ rpsR rpsS rpsT rpsU ykgM ykgO

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
▸	CYP1A2	P05177	1/20	0.38

▸	CYP2D6	P10635	1/20	0.38

▸	KCNN4	O15554	3/20	0.37

▸	MEN1	O00255	1/20	0.36

▸	KMT2A	Q03164	1/20	0.36

▸	HDAC3	O15379	1/20	0.35

▸	HDAC4	P56524	1/20	0.35

▸	HDAC1	Q13547	1/20	0.35

▸	HDAC7	Q8WUI4	1/20	0.35

▸	HDAC2	Q92769	1/20	0.35

▸	HDAC10	Q969S8	1/20	0.35

▸	HDAC11	Q96DB2	1/20	0.35

▸	HDAC8	Q9BY41	1/20	0.35

▸	HDAC6	Q9UBN7	1/20	0.35

▸	HDAC9	Q9UKV0	1/20	0.35

▸	HDAC5	Q9UQL6	1/20	0.35

▸	GRIN2D	O15399	2/20	0.34

▸	GRIN1	Q05586	2/20	0.34

▸	GRIN2A	Q12879	2/20	0.34

▸	GRIN2B	Q13224	2/20	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.

Compound	similarity	top predicted	shared targets
SCHEMBL6746239	0.85	MME (0.42)	CYP1A2CYP2D6KCNN4KMT2AHDAC3
SCHEMBL6746235	0.85	MME (0.42)	CYP1A2CYP2D6KCNN4KMT2AHDAC3
SCHEMBL9510086	0.83	MME (0.41)	CYP1A2CYP2D6KCNN4KMT2AHDAC3
SCHEMBL9510102	0.83	MME (0.41)	CYP1A2CYP2D6KCNN4HDAC3HDAC4
SCHEMBL1109144	0.81	KMT2A (0.43)	CYP1A2CYP2D6KCNN4KMT2A
SCHEMBL12379297	0.81	KMT2A (0.43)	CYP1A2CYP2D6KCNN4KMT2A
SCHEMBL1105488	0.81	KMT2A (0.43)	CYP1A2CYP2D6KCNN4KMT2A
SCHEMBL5413934	0.81	KMT2A (0.43)	CYP1A2CYP2D6KCNN4KMT2A
SCHEMBL5413928	0.81	KMT2A (0.43)	CYP1A2CYP2D6KCNN4KMT2A
Diethylamine SCHEMBL29401085	0.77	KCNN4 (0.42)	CYP1A2CYP2D6KCNN4GRIN2DGRIN1

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-20160257697-A1	THIOPHENE-SUBSTITUTED TETRACYCLIC COMPOUNDS AND METHODS OFUSE THEREOF FOR THE TREATMENT OF VIRAL DISEASES	MERCK SHARP & DOHME CORP. (US)	2016-09-08	—	—	US	disclosed
EP-0254545-B1	DIAMINE COMPOUNDS	IMPERIAL CHEMICAL INDUSTRIES PLC (GB)	1993-10-06	—	—	EP	disclosed
EP-0254545-A2	Diamine compounds	IMPERIAL CHEMICAL INDUSTRIES PLC (GB)	1988-01-27	—	—	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 (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-20160257697-A1	THIOPHENE-SUBSTITUTED TETRACYCLIC COMPOUNDS AND METHODS OFUSE THEREOF FOR THE TREATMENT OF VIRAL DISEASES	HAVCR2, TPMT, RPL35	CYP1A2 47/4885CYP2D6 62/4885KCNN4 4802/4885

“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.