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Analogs

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Popular Name: 7-chloro-1,2,3,4-tetrahydroacridin-9-ol 7-chloro-1,2,3,4-tetrahydroacrid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 99 0.61 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 63.4 0.63 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 7.27 -14.67 1 2 0 33 233.698 0 ↓

Analogs

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Popular Name: N-benzyl-9-oxo-6,7,8,10-tetrahydro-5H-acridine-4-carboxamide N-benzyl-9-oxo-6,7,8,10-tetrahyd…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 9.12 -14.47 2 4 0 62 332.403 3 ↓

Analogs

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Popular Name: 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2,3,4,10-tetrahydro-1H-acridin-9-one 5-[4-(4-chlorophenyl)piperazine-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 10.39 -14.8 1 5 0 56 421.928 2 ↓

Analogs

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Popular Name: 5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,3,4,10-tetrahydro-1H-acridin-9-one 5-[4-(4-methoxyphenyl)piperazine…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 9.18 -15.77 1 6 0 66 417.509 3 ↓

Analogs

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Popular Name: 5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,3,4,10-tetrahydro-1H-acridin-9-one 5-[4-(4-fluorophenyl)piperazine-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.72 9.93 -15.53 1 5 0 56 405.473 2 ↓

Analogs

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Popular Name: N-(1,3-benzothiazol-2-yl)-9-oxo-6,7,8,10-tetrahydro-5H-acridine-4-carboxamide N-(1,3-benzothiazol-2-yl)-9-oxo-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.45 9.78 -17.96 2 5 0 75 375.453 2 ↓
Hi High (pH 8-9.5) 3.52 8.89 -40.94 1 5 -1 81 374.445 2 ↓

Analogs

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Popular Name: 7-(1-piperidyl)-2,3,4,10-tetrahydro-1H-acridin-9-one 7-(1-piperidyl)-2,3,4,10-tetrahy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 9.13 -15.92 1 3 0 36 282.387 1 ↓

Analogs

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Popular Name: 7-pyrrolidin-1-yl-2,3,4,10-tetrahydro-1H-acridin-9-one 7-pyrrolidin-1-yl-2,3,4,10-tetra…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.53 8.47 -16.87 1 3 0 36 268.36 1 ↓

Analogs

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Popular Name: 7-(diethylamino)-2,3,4,10-tetrahydro-1H-acridin-9-one 7-(diethylamino)-2,3,4,10-tetrah…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.88 9.05 -15.77 1 3 0 36 270.376 3 ↓
Lo Low (pH 4.5-6) 2.88 9.13 -38.39 2 3 0 37 271.384 3 ↓

Analogs

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Popular Name: 7-morpholino-2,3,4,10-tetrahydro-1H-acridin-9-one 7-morpholino-2,3,4,10-tetrahydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 6.71 -16.87 1 4 0 45 284.359 1 ↓

Analogs

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Popular Name: 5-(methoxymethyl)-2,3,4,10-tetrahydro-1H-acridin-9-one 5-(methoxymethyl)-2,3,4,10-tetra…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.95 6.74 -13.73 1 3 0 42 243.306 2 ↓

Analogs

42403944
42403944

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Popular Name: 5-propyl-2,3,4,10-tetrahydro-1H-acridin-9-one 5-propyl-2,3,4,10-tetrahydro-1H-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 9.05 -13.26 1 2 0 33 241.334 2 ↓

Analogs

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Popular Name: 8-bromo-5-methoxy-2,3,4,10-tetrahydro-1H-acridin-9-one 8-bromo-5-methoxy-2,3,4,10-tetra…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.66 6.79 -12.39 1 3 0 42 308.175 1 ↓

Analogs

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Popular Name: 7-fluoro-5-methoxy-2,3,4,10-tetrahydro-1H-acridin-9-one 7-fluoro-5-methoxy-2,3,4,10-tetr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.20 6.24 -12.16 1 3 0 42 247.269 1 ↓

Parameters Provided:

ring.id = 44611
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 44611 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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