Bicarbonate

SCHEMBL10729136

C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](OC(=O)C(C)(C)N)CCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]2(C)O1.O=C(O)O

nearest known ligand 0.57

Known targets — ChEMBL curated mechanism

The experimentally established mechanism targets of Bicarbonate. 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
▸	ADCY1	Q08828	16/20	0.57

▸	MAPK1	P28482	4/20	0.57

▸	CYP3A4	P08684	3/20	0.57

▸	TSHR	P16473	2/20	0.57

▸	SLC2A1	P11166	2/20	0.57

▸	GMNN	O75496	1/20	0.57

▸	BLM	P54132	1/20	0.57

▸	PMP22	Q01453	1/20	0.57

▸	NPSR1	Q6W5P4	1/20	0.57

▸	CYP2D6	P10635	1/20	0.57

▸	NFKB1	P19838	1/20	0.57

▸	HIF1A	Q16665	1/20	0.57

▸	NR1I2	O75469	1/20	0.57

▸	CHRM2	P08172	1/20	0.57

▸	ABCB1	P08183	1/20	0.57

▸	HTR1A	P08908	1/20	0.57

▸	ADRA2A	P08913	1/20	0.57

▸	HTR2A	P28223	1/20	0.57

▸	ADRA1A	P35348	1/20	0.57

▸	SCN1A	P35498	1/20	0.57

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
Sulfurous Acid SCHEMBL10730771	0.95	ADCY1 (0.56)	ADCY1MAPK1CYP3A4TSHRSLC2A1
SCHEMBL10796054	0.89	ADCY1 (0.59)	ADCY1MAPK1CYP3A4TSHRSLC2A1
SCHEMBL10732315	0.89	ADCY1 (0.59)	ADCY1MAPK1CYP3A4TSHRSLC2A1
SCHEMBL10731068	0.88	ADCY1 (0.61)	ADCY1MAPK1CYP3A4TSHRSLC2A1
SCHEMBL8526727	0.87	ADCY1 (0.63)	ADCY1MAPK1CYP3A4TSHRSLC2A1
SCHEMBL8653305	0.87	ADCY1 (0.63)	ADCY1MAPK1CYP3A4TSHRSLC2A1
SCHEMBL1482696	0.86	ADCY1 (0.72)	ADCY1MAPK1CYP3A4TSHRSLC2A1
SCHEMBL8500488	0.84	ADCY1 (0.61)	ADCY1MAPK1CYP3A4TSHRSLC2A1
Bicarbonate SCHEMBL10729142	0.83	ADCY1 (0.57)	ADCY1MAPK1CYP3A4TSHRSLC2A1
SCHEMBL9737018	0.83	ADCY1 (0.58)	ADCY1MAPK1CYP3A4TSHRSLC2A1

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-4673752-A	REDUCE INTRAOCULAR PRESSURE	HOECHST-ROUSSEL PHARMACEUTICALS INC. (US)	1987-06-16	—	—	US	disclosed
US-4672115-A	Process for preparing aminoacyllabdanes	HOECHST-ROUSSEL PHARMACEUTICALS INC. (US)	1987-06-09	—	—	US	disclosed
US-4639446-A	REDUCERS OF INTRAOCULAR PRESSURE	HOECHST-ROUSSEL PHARMACEUTICALS INC. (US)	1987-01-27	—	—	US	disclosed