Water — predicted protein targets

Known targets — ChEMBL curated mechanism

ABCC9 ABL1 ACE ACHE ACVR1 ADORA1 ADORA2A ADORA2B ADORA3 ADRA1A ADRA1B ADRA1D ADRA2A ADRA2B ADRA2C ADRB1 ADRB2 ADRB3 AGTR1 ALOX5 ATP4A ATP4B BCR BTK CACNA1A CACNA1B CACNA1C CACNA1D CACNA1E CACNA1F CACNA1G CACNA1H CACNA1I CACNA1S CACNA2D1 CACNA2D2 CACNA2D3 CACNA2D4 CACNB1 CACNB2 CACNB3 CACNB4 CACNG1 CACNG2 CACNG3 CACNG4 CACNG5 CACNG6 CACNG7 CACNG8 CALCRL CFB CHRM1 CHRM2 CHRM3 CHRM4 CHRM5 CHRNA1 CHRNB1 CHRND CHRNE CHRNG CRBN CUL4A CXCR1 CXCR2 DDB1 DDC DHFR DPP4 DRD2 DRD3 DRD4 EGFR ERBB2 ERBB4 ESR1 ESR2 FDPS FKBP1A FLT1 FLT3 FLT4 GART GHSR GRIA1 GRIA2 GRIA3 GRIA4 GRIK1 GRIK2 GRIK3 GRIK4 GRIK5 GRIN2A GSK3A GSK3B HDAC1 HDAC10 HDAC11 HDAC2 HDAC3 HDAC4 HDAC5 HDAC6 HDAC7 HDAC8 HDAC9 HRH1 HTR1A HTR1B HTR1D HTR1E HTR1F HTR2A HTR2B HTR2C HTR3A HTR3B HTR3C HTR3D HTR3E HTR4 HTR5A HTR6 HTR7 IDH1 IDH2 IMPA1 ITGA2B ITGB3 JAK1 JAK2 JAK3 KCNJ11 KCNK3 KCNK9 KDR KIT MEN1 MET MMP1 MMP13 MMP7 MMP8 NA NOD2 NS5b ODC1 OPG057 OPRD1 OPRK1 OPRM1 P PARP1 PARP2 PDE3A PDE3B PDE4A PDE4B PDE4C PDE4D PDGFRB PIK3CA PIK3CB PIK3CD PIK3CG PIK3R1 PIK3R2 PIK3R3 PIK3R5 PKLR PPARD PPAT PTGS1 PTGS2 RBX1 ROCK1 ROCK2 RRM1 RRM2 RRM2B SCN10A SCN11A SCN1A SCN2A SCN3A SCN4A SCN5A SCN7A SCN8A SCN9A SCNN1A SCNN1B SCNN1G SIGMAR1 SLC10A2 SLC5A2 SLC6A2 SLC6A3 SLC6A4 SLC9A3 SYK TACR1 THRA THRB TOP1 TUBA1A TUBA1B TUBA1C TUBA3C TUBA3E TUBA4A TUBB TUBB1 TUBB2A TUBB2B TUBB3 TUBB4A TUBB4B TUBB6 TUBB8 TYK2 TYMS VDR ampC bla blaT-3 blaT-4 blaT-5 blaT-6 blaUOE-1 dacA dacB dacC folA folP ftsI gyrA gyrB ileS mecA mrcA mrcB mrdA parC parE pbp2 pbp4 pbpA pbpF rplA rplB rplC rplD rplE rplF rplI rplJ rplK rplL rplM rplN rplO rplP rplQ rplR rplS rplT rplU rplV rplW rplX rplY rpmA rpmB rpmC rpmD rpmE rpmE2 rpmF rpmG rpmG1 rpmG2 rpmG3 rpmH rpmI rpmJ rpsA rpsB rpsC rpsD rpsE rpsF rpsG rpsH rpsI rpsJ rpsK rpsL rpsM rpsN rpsO rpsP rpsQ rpsR rpsS rpsT rpsU thyA ykgM ykgO

The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 15)

	gene	UniProt	supporting neighbours	confidence
▸	FKBP1A known ✓	P62942	1/20	0.58

▸	ALDH1A1	P00352	2/20	0.67

▸	HTT	P42858	1/20	0.67

▸	GAA	P10253	1/20	0.63

▸	HPGD	P15428	1/20	0.63

▸	MAPK1	P28482	2/20	0.59

▸	L3MBTL1	Q9Y468	1/20	0.59

▸	POLB	P06746	2/20	0.59

▸	KDM4E	B2RXH2	1/20	0.57

▸	HSD17B10	Q99714	1/20	0.57

▸	TSHR	P16473	2/20	0.57

▸	GLA	P06280	1/20	0.56

▸	USP2	O75604	1/20	0.56

▸	PLAU	P00749	1/20	0.56

▸	HPN	P05981	1/20	0.56

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
SCHEMBL2636629	0.98	ALDH1A1 (0.68)	ALDH1A1HTTGAAHPGDMAPK1
SCHEMBL696505	0.98	ALDH1A1 (0.68)	ALDH1A1HTTGAAHPGDMAPK1
SCHEMBL696506	0.98	ALDH1A1 (0.68)	ALDH1A1HTTGAAHPGDMAPK1
Hydrochloric Acid SCHEMBL4077465	0.97	ALDH1A1 (0.67)	ALDH1A1HTTGAAHPGDMAPK1
Hydrochloric Acid SCHEMBL4077466	0.97	ALDH1A1 (0.67)	ALDH1A1HTTGAAHPGDMAPK1
SCHEMBL6302459	0.94	ALDH1A1 (0.64)	ALDH1A1HTTGAAHPGDMAPK1
SCHEMBL4669530	0.91	ALDH1A1 (0.62)	ALDH1A1HTTGAAHPGDMAPK1
SCHEMBL5702221	0.91	ALDH1A1 (0.62)	ALDH1A1HTTGAAHPGDMAPK1
SCHEMBL5702094	0.91	ALDH1A1 (0.62)	ALDH1A1HTTGAAHPGDMAPK1
SCHEMBL8446614	0.91	MMP2 (0.63)	ALDH1A1HTTGAAHPGDMAPK1

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

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-7288526-B2	Dipeptide and related compounds which inhibit leukocyte adhesion mediated by VLA-4	ELAN PHARMACEUTICALS, INC. (US)	2007-10-30	—	—	US	disclosed
US-20040006093-A1	Compounds which inhibit leukocyte adhesion mediated by VLA-4	BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM)	2004-01-08	—	—	US	disclosed
US-6586602-B2	CD antigen antagonists such as N-(methanesulfonyl)-L-prolyl-L-phenylalanine and prodrugs used as antiinflammatory agents	BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM)	2003-07-01	—	—	US	disclosed
US-6583139-B1	Treatment of inflammatory diseases; inflammatory brain diseases such as multiple sclerosis; N-(Toluene-4-sulfonyl)-L-prolyl-4-(alpha -methylbenzyloxy)-L-phenylalanine; Very Late Antigen 4	BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM)	2003-06-24	—	—	US	disclosed
US-20030065185-A1	Dipeptide and related compounds which inhibit leukocyte adhesion mediated by VLA-4	BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM)	2003-04-03	—	—	US	disclosed
US-20030065193-A1	Benzyl compounds which inhibit leukocyte adhesion mediated by VLA-4	BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM)	2003-04-03	—	—	US	disclosed
US-6492421-B1	BINDING VERY LATE ANTIGEN-4; INFLAMMATORY DISEASES SUCH AS ASTHMA, ALZHEIMER'S DISEASE, ATHEROSCLEROSIS, AIDS, DEMENTIA, DIABETES, INFLAMMATORY BOWEL DISEASE, RHEUMATOID ARTHRITIS, TISSUE TRANSPLANTATION, TUMOR METASTASIS, MYOCARDIAL ISCHEMIA	ATHENA NEUROSCIENCES, INC.	2002-12-10	—	—	US	disclosed
US-6423688-B1	Dipeptide and related compounds which inhibit leukocyte adhesion mediated by VLA-4	ATHENA NEUROSCIENCES, INC.	2002-07-23	—	—	US	disclosed
US-6362341-B1	ANTIINFLAMMATORY AGENTS	ATHENA NEUROSCIENCES, INC.	2002-03-26	—	—	US	disclosed
CN-1265670-A	Dipeptides and related compounds that inhibit VLA-4 mediated leukocyte adhesion	ELAND PHARMACEUTICALS CO (US)	2000-09-06	—	—	CN	disclosed
EP-1001972-A1	SUBSTITUTED PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4	Elan Pharmaceuticals, Inc. (US)	2000-05-24	—	—	EP	disclosed
EP-1001971-A1	DIPEPTIDE AND RELATED COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4	Elan Pharmaceuticals, Inc. (US)	2000-05-24	—	—	EP	disclosed
EP-1001975-A1	BENZYL COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4	Elan Pharmaceuticals, Inc. (US)	2000-05-24	—	—	EP	disclosed
EP-0994896-A1	SULFONYLATED DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4	Elan Pharmaceuticals, Inc. (US)	2000-04-26	—	—	EP	disclosed
WO-1999006437-A1	SULFONYLATED DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4	ELAN PHARMACEUTICALS INC. (US)	1999-02-11	—	—	WO	disclosed
WO-1999006432-A1	DIPEPTIDE AND RELATED COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4	ELAN PHARMACEUTICALS, INC. (US)	1999-02-11	—	—	WO	disclosed
WO-1999006436-A1	BENZYL COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4	ELAN PHARMACEUTICALS, INC. (US)	1999-02-11	—	—	WO	disclosed
WO-1999006431-A1	SUBSTITUTED PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4	ELAN PHARMACEUTICALS, INC. (US)	1999-02-11	—	—	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 (3 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-20030065193-A1	Benzyl compounds which inhibit leukocyte adhesion mediated by VLA-4	VCAM1, ICAM1, ITGB4	FKBP1A 4543/4885ALDH1A1 369/4885HTT 4042/4885
US-20030065185-A1	Dipeptide and related compounds which inhibit leukocyte adhesion mediated by VLA-4	VCAM1, ICAM1, IL4I1	FKBP1A 4722/4885ALDH1A1 1219/4885HTT 3876/4885
US-20040006093-A1	Compounds which inhibit leukocyte adhesion mediated by VLA-4	VCAM1, ICAM1, CD4	FKBP1A 4179/4885ALDH1A1 322/4885HTT 3592/4885

“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.