SCHEMBL6716467

SCHEMBL6716467

C#CC(CN)c1ccc(O)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 11/20 0.63
ESR2 Q92731 10/20 0.63
TAAR1 Q96RJ0 3/20 0.52
HTR3A P46098 2/20 0.52
TSHR P16473 1/20 0.52
NFKB1 P19838 1/20 0.52
HIF1A Q16665 1/20 0.52
ALOX15 P16050 2/20 0.50
TDP1 Q9NUW8 2/20 0.50
KDM4E B2RXH2 2/20 0.50
APEX1 P27695 1/20 0.50
CYP2C19 P33261 3/20 0.44
CYP1A2 P05177 2/20 0.44
CYP3A4 P08684 2/20 0.44
CYP2C9 P11712 2/20 0.44
ALDH1A1 P00352 2/20 0.44
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44
SLC6A2 P23975 2/20 0.39
LMNA P02545 1/20 0.39

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL10600837 0.79 ESR1 (0.63) ESR1ESR2TAAR1HTR3ATSHR
SCHEMBL13461667 0.79 ESR1 (0.63) ESR1ESR2ALOX15TDP1CYP2C19
SCHEMBL6719945 0.77 ADRB1 (0.43) ESR1ESR2TAAR1TSHRNFKB1
Hydrochloric Acid SCHEMBL10772227 0.76 LMNA (0.42) ESR1ESR2TAAR1TSHRNFKB1
SCHEMBL11891939 0.75 ESR1 (0.58) ESR1ESR2CYP2C19CYP1A2CYP3A4
SCHEMBL243609 0.70 TAAR1 (0.62) ESR1ESR2TAAR1HTR3ATSHR
Octopamine SCHEMBL1650462 0.69 TAAR1 (1.00) ESR1TAAR1HTR3ATSHRNFKB1
Bromide SCHEMBL28653897 0.69 TAAR1 (0.60) ESR1ESR2TAAR1HTR3ATSHR
Octopamine SCHEMBL22605 0.69 TAAR1 (1.00) ESR1TAAR1HTR3ATSHRNFKB1
Octopamine SCHEMBL3489184 0.69 TAAR1 (1.00) ESR1TAAR1HTR3ATSHRNFKB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040101523-A1 Renal-selective prodrugs for control of renal smpathetic nerve activity in the treatment of hypertension G.D. SEARLE & CO. 2004-05-27 US claimed
US-20030220521-A1 Renal-selective prodrugs for control of renal sympathetic nerve activity in the treatment of hypertension G.D. SEARLE & CO. 2003-11-27 US claimed
EP-0484437-A4 RENAL-SELECTIVE PRODRUGS FOR THE TREATMENT OF HYPERTENSION SEARLE & CO (US) 1994-06-01 EP claimed
EP-0484437-A1 RENAL-SELECTIVE PRODRUGS FOR THE TREATMENT OF HYPERTENSION G.D. Searle & Co. (US) 1992-05-13 EP claimed
WO-1992001667-A1 RENAL-SELECTIVE PRODRUGS FOR CONTROL OF RENAL SYMPATHETIC NERVE ACTIVITY IN THE TREATMENT OF HYPERTENSION G.D. SEARLE & CO. (US) 1992-02-06 WO claimed
WO-1991001724-A1 RENAL-SELECTIVE PRODRUGS FOR THE TREATMENT OF HYPERTENSION G.D. SEARLE & CO. (US) 1991-02-21 WO claimed
EP-0250264-A1 Irreversible dopamine-Beta-hydroxylase inhibitors SMITHKLINE BEECHAM CORPORATION (US) 1987-12-23 EP claimed
US-20040101523-A1 Renal-selective prodrugs for control of renal smpathetic nerve activity in the treatment of hypertension G.D. SEARLE & CO. 2004-05-27 US disclosed
US-20040053355-A1 Modular approach to on-line synthesis, drug discovery and biochemical transformations using immobilized enzyme reactors MCGILL UNIVERSITY (CA) 2004-03-18 US disclosed
US-20030220521-A1 Renal-selective prodrugs for control of renal sympathetic nerve activity in the treatment of hypertension G.D. SEARLE & CO. 2003-11-27 US disclosed
EP-1290133-A1 MODULAR APPROACH TO ON-LINE SYNTHESIS, DRUG DISCOVERY AND BIOCHEMICAL TRANSFORMATIONS USING IMMOBILIZED ENZYME REACTORS McGill University (CA) 2003-03-12 EP disclosed
WO-2001090298-A1 MODULAR APPROACH TO ON-LINE SYNTHESIS, DRUG DISCOVERY AND BIOCHEMICAL TRANSFORMATIONS USING IMMOBILIZED ENZYME REACTORS MCGILL UNIVERSITY (CA) 2001-11-29 WO disclosed
WO-1992001667-A1 RENAL-SELECTIVE PRODRUGS FOR CONTROL OF RENAL SYMPATHETIC NERVE ACTIVITY IN THE TREATMENT OF HYPERTENSION G.D. SEARLE & CO. (US) 1992-02-06 WO disclosed
WO-1991001724-A1 RENAL-SELECTIVE PRODRUGS FOR THE TREATMENT OF HYPERTENSION G.D. SEARLE & CO. (US) 1991-02-21 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 (2 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.

PatentTitleText reads most aboutPredicted target · text-rank
US-20030220521-A1 Renal-selective prodrugs for control of renal sympathetic nerve activity in the treatment of hypertension GLS, APEH, GGH ESR1 4214/4885ESR2 4555/4885TAAR1 790/4885
US-20040101523-A1 Renal-selective prodrugs for control of renal smpathetic nerve activity in the treatment of hypertension GLS, DBH, APEH ESR1 4384/4885ESR2 4614/4885TAAR1 502/4885

“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.