Water

SCHEMBL8876552

COc1ccccc1N1CCN(CCCC(=O)Nc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.COc1ccccc1N1CCN(CCCC(=O)Nc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.CS(=O)(=O)O.CS(=O)(=O)O.O

nearest known ligand 0.71

Full drug profile on Sugi Atlas →

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

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	HTR1A known ✓	P08908	12/20	0.66

▸	ADRA1D known ✓	P25100	4/20	0.66

▸	ADRA1A known ✓	P35348	4/20	0.66

▸	ADRA1B known ✓	P35368	4/20	0.66

▸	ALDH1A1	P00352	1/20	0.58

▸	LMNA	P02545	1/20	0.58

▸	HTR7	P34969	9/20	0.56

▸	CACNA1G	O43497	2/20	0.51

▸	PDE4B	Q07343	1/20	0.49

▸	PDE7A	Q13946	1/20	0.49

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
SCHEMBL8875435	0.96	HTR1A (0.71)	HTR1AADRA1DADRA1AADRA1BALDH1A1
SCHEMBL8876770	0.92	HTR1A (0.68)	HTR1AADRA1DADRA1AADRA1BALDH1A1
Hydrochloric Acid SCHEMBL8874106	0.91	HTR1A (0.67)	HTR1AADRA1DADRA1AADRA1BALDH1A1
SCHEMBL8876134	0.88	HTR1A (0.64)	HTR1AADRA1DADRA1AADRA1BALDH1A1
SCHEMBL8875111	0.88	HTR1A (0.67)	HTR1AADRA1DADRA1AADRA1BALDH1A1
SCHEMBL8875141	0.87	HTR1A (0.76)	HTR1AADRA1DADRA1AADRA1BALDH1A1
SCHEMBL8874994	0.85	HTR1A (0.65)	HTR1AADRA1DADRA1AADRA1BALDH1A1
Hydrochloric Acid SCHEMBL8875715	0.85	HTR1A (0.69)	HTR1AADRA1DADRA1AADRA1BALDH1A1
Hydrochloric Acid SCHEMBL8875713	0.85	HTR1A (0.69)	HTR1AADRA1DADRA1AADRA1BALDH1A1
SCHEMBL8876462	0.85	HTR1A (0.67)	HTR1AADRA1DADRA1AADRA1BALDH1A1

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-5605896-A	Bicyclic heterocyclic derivatives having α1 adrenergic and 5HT1A activities	RECORDATI S.A., CHEMICAL AND PHARMACEUTICAL COMPANY (CH)	1997-02-25	—	—	US	disclosed
US-5474994-A	Treating hypertension, urethral and lower urinary tract contractions	RECORDATI S.A., CHEMICAL AND PHARMACEUTICAL COMPANY (CH)	1995-12-12	—	—	US	disclosed
EP-0558245-A1	Heterobicyclic compounds as antagogists of alpha-1 adrenergic and SHT1A receptors	RECORDATI S.A. CHEMICAL and PHARMACEUTICAL COMPANY (CH)	1993-09-01	—	—	EP	disclosed