jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav 1.4 expressed in HEK293T cells assessed as phasic block at 10 Hz by whole cell patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Sodium channel protein type 4 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)Oc1ccc2nc(N3CCNCC3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL5394673
- Molecular weight: 303.31
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 37.39
- LogP: 2.6
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: Nc1nc2ccc(OC(F)(F)F)cc2s1
- Properties:
- ChEMBL ID: CHEMBL744
- Preferred name: RILUZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 234.2
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.14
- LogP: 2.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 infected in human PBMC measured at 7 to 10 days post infection by ELISA
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: PBMC
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)Cc1ccc(NC(=O)c2ccc(CN(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4214553
- Molecule type: Small molecule
- Molecular weight: 499.66
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.94
- LogP: 5.21
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCCN(CCC)CCCCNCc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4211083
- Molecule type: Small molecule
- Molecular weight: 451.66
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 75.87
- LogP: 4.33
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
- Assay organism: Homo sapiens
- Assay cell type: SK-N-MC
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1ccc(O[C@H]2C[C@@H](C(=O)N3CCCN(C4CCC4)CC3)N(C(C)=O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL1095533
- Molecule type: Small molecule
- Molecular weight: 431.6
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.09
- LogP: 2.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 20.89; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCCC4)CC3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL1097883
- Molecule type: Small molecule
- Molecular weight: 382.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.6
- LogP: 2.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human DNA topoisomerase 2alpha assessed as decrease in relaxation of supercoiled pBR322 DNA at 0.5 to 5 uM after 1 hr by ethidium bromide staining-based agarose gel electrophoresis
- Assay organism: Homo sapiens
- Target name: DNA topoisomerase 2-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL43482
- Preferred name: MITONAFIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 313.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.76
- LogP: 1.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav1.7 assessed as inactivated-state block by patch-clamp electrophysiology/cell based assay
- Assay organism: Homo sapiens
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3236343
- Molecule type: Small molecule
- Molecular weight: 413.44
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.66
- LogP: 2.91
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14500; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3236329
- Molecule type: Small molecule
- Molecular weight: 497.44
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.89
- LogP: 3.81
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL-60 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn5c(-c6cn(C7CC7)c7cc(N8CCNCC8)c(F)cc7c6=O)nnc5s4)cn1c23.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4465105
- Molecule type: Unknown
- Molecular weight: 799.74
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 118.06
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: Cl.Cl.O=c1c(-c2nn3c(-c4cn(C5CC5)c5cc(N6CCNCC6)c(F)cc5c4=O)nnc3s2)cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12
- Properties:
- ChEMBL ID: CHEMBL4642531
- Molecule type: Unknown
- Molecular weight: 769.71
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 117.62
- LogP: 4.76
- Rotatable bonds: 6
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of doxycycline induced Hepsin in human MCF10A cells using Boc-QRR-AMC as substrate preincubated for 24 hrs followed by doxycycline induction for 24 hrs and subsequent addition of substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Serine protease hepsin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4128554
- Molecule type: Small molecule
- Molecular weight: 432.52
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 125.14
- LogP: 2.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1290; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4127452
- Molecule type: Small molecule
- Molecular weight: 482.53
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 125.14
- LogP: 3.86
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B in human H9 cells assessed as inhibition of viral replication after 3 days by p24 antigen capture assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: H9
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: C=C[C@](C)(CC/C=C(\C)C(=O)O[C@H]1C[C@@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O)O[C@@H]1OC[C@H](OC(=O)CC(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL524318
- Preferred name: GYMNOCLADUS SAPONIN G
- Molecule type: Small molecule
- Molecular weight: 2210.33
- Heavy atoms: 153
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 53
- TPSA: 820.71
- LogP: -10.14
- Rotatable bonds: 33
- Ring count: 15
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL449645
- Molecule type: Small molecule
- Molecular weight: 766.97
- Heavy atoms: 54
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 215.83
- LogP: 2.49
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Detroit 551 cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Detroit 551
- Target name: Detroit 551
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CCN3CCNCC3)CC2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3585501
- Molecule type: Small molecule
- Molecular weight: 485.59
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.01
- LogP: 2.4
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3350; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
- Properties:
- ChEMBL ID: CHEMBL4793519
- Molecule type: Unknown
- Molecular weight: 364.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.96
- LogP: 2.85
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 568; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: Cn1cc(Nc2cc(-c3cccc(NC(=O)CC#N)c3)ncn2)cn1
- Properties:
- ChEMBL ID: CHEMBL4753620
- Molecule type: Unknown
- Molecular weight: 333.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.52
- LogP: 2.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: IM-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(-c2cc3ccccc3nc2N2CCCC2)cc2nc(N3CCCC3)ccc12
- Properties:
- ChEMBL ID: CHEMBL2171509
- Molecule type: Small molecule
- Molecular weight: 436.6
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.26
- LogP: 6.77
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOc1ccc2c(C(C)C)cc(-c3cc4ccccc4nc3N3CCOCC3)cc2n1
- Properties:
- ChEMBL ID: CHEMBL2171489
- Molecule type: Small molecule
- Molecular weight: 427.55
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.48
- LogP: 5.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for every 30 sec for 5 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: COc1cc2cc(NC(=O)[C@H]3CCC[C@@H](NCc4ccccc4)C3)c(=O)oc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2314726
- Molecule type: Small molecule
- Molecular weight: 436.51
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.8
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of chymotrypsin-like activity of proteasome beta-5 subunit in HEK293 cells using Suc-LLVY-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta5 assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Proteasome Macropain subunit MB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL64925
- Preferred name: MG-132
- Molecule type: Protein
- Molecular weight: 475.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 3.59
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2337846
- Molecule type: Unknown
- Molecular weight: 2088.57
- Heavy atoms: 152
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 20
- TPSA: 524.52
- LogP: 10.29
- Rotatable bonds: 71
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhibition of virus replication after 4 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: FC1(F)CCCNCCN(Cc2ccc(CNCc3ccccn3)cc2)CCNCCC1
- Properties:
- ChEMBL ID: CHEMBL583243
- Molecule type: Small molecule
- Molecular weight: 445.6
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 52.22
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 920; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: c1ccc(CNCc2ccc(CN3CCNCCCSCCCNCC3)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL569254
- Molecule type: Small molecule
- Molecular weight: 427.66
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 52.22
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.89