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: Compound was evaluated for the Antiviral activity against the AD169 strain of HCMV virus.
- Assay organism: Human betaherpesvirus 5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2093921
- Molecule type: Small molecule
- Molecular weight: 398.04
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 1.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: OC[C@@H]1O[C@@H](n2c(SCc3ccccc3)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2093919
- Molecule type: Small molecule
- Molecular weight: 441.34
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.74
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: P2X purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL395724
- Molecule type: Protein
- Molecular weight: 849
- Heavy atoms: 61
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 285.38
- LogP: 0.59
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.08

## 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: CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL241983
- Molecule type: Protein
- Molecular weight: 784.96
- Heavy atoms: 56
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 265.15
- LogP: 0.3
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against SFV infected in BHK cells assessed as decrease in surviving virus fraction at 50 uM treated during time of viral adsorption for 1 hr measured after 5 hrs by luciferase reporter gene assay
- Assay organism: Semliki Forest virus
- Assay cell type: BHK
- Target name: Semliki Forest virus
- Target type: ORGANISM
- Target organism: Semliki Forest virus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## 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: C=C(C)[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1076457
- Molecule type: Small molecule
- Molecular weight: 526.85
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.69
- LogP: 8.55
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against amastigotes of Leishmania donovani assessed as inhibition of parasite growth after 72 hrs by luciferase reporter assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(=O)/C=C/c2ccc(-n3cncn3)cc2)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL2381127
- Molecule type: Small molecule
- Molecular weight: 347.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 4.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15300; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC1=CCCC(C)(C)C1/C=C/C1=NN(c2ccccc2)C(c2ccc(-n3cncn3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL2381131
- Molecule type: Small molecule
- Molecular weight: 437.59
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.31
- LogP: 6.51
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]BDZ2 from CCK2R TM7 (unknown origin) containing L7.39H chimeric mutant expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL156605
- Molecule type: Small molecule
- Molecular weight: 519.56
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 110.85
- LogP: 4.53
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.3; units nM; pChEMBL 8.2

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL105775
- Molecule type: Small molecule
- Molecular weight: 563.61
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 111.29
- LogP: 4.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 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 = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6400; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: Cn1c(=O)sc2cc(NC(=O)CCCCN3CCC(c4ccccc4)CC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4760122
- Molecule type: Unknown
- Molecular weight: 423.58
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.34
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human U87MG cells after 4 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1NC(=S)S/C1=C\c1ccc2ncsc2c1
- Properties:
- ChEMBL ID: CHEMBL3775393
- Molecule type: Small molecule
- Molecular weight: 278.38
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 41.99
- LogP: 2.79
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## 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 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL3774448
- Molecule type: Small molecule
- Molecular weight: 272.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.99
- LogP: 2.72
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC=NN1c1ccncc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1163382
- Molecule type: Small molecule
- Molecular weight: 240.29
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.65
- LogP: 0.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL17
- Preferred name: DICHLORPHENAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.16
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 120.32
- LogP: 0.29
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: KYSE-510
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
- Properties:
- ChEMBL ID: CHEMBL1801204
- Preferred name: AZD-8055
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 465.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 93.07
- LogP: 2.64
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.61

## 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 2895.04; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL503790
- Molecule type: Small molecule
- Molecular weight: 281.23
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 106.1
- LogP: 3.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to give 50% inhibition of replication of VZV OKA in tissue culture
- Assay organism: Human alphaherpesvirus 3
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: O=c1nc2oc(CCCCCCCCCOCCCCCl)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL3143167
- Molecule type: Small molecule
- Molecular weight: 485.02
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.95
- LogP: 3.94
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CCCCOCCCCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1
- Properties:
- ChEMBL ID: CHEMBL3143172
- Molecule type: Small molecule
- Molecular weight: 450.58
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.95
- LogP: 3.72
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human C8166 cell line by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: C8166
- Target name: C8166
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc3c4cccnc4c(=O)cc-3oc2c1C
- Properties:
- ChEMBL ID: CHEMBL212603
- Molecule type: Small molecule
- Molecular weight: 276.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.99
- LogP: 3.46
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)c2oc3cc(=O)c4ncccc4c-3nc12
- Properties:
- ChEMBL ID: CHEMBL213485
- Molecule type: Small molecule
- Molecular weight: 276.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.99
- LogP: 3.46
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b Con1 infected in human Huh7 cells assessed as inhibition of viral replication in presence of 10% FBS by HCV bicistronic replicon assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL2203892
- Molecule type: Small molecule
- Molecular weight: 804.97
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 185.57
- LogP: 3.43
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.1; units nM; pChEMBL 8.51

## Query Molecule B
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)OCC(C)(C)C[C@@H]1C[C@@H]1c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL2203882
- Molecule type: Small molecule
- Molecular weight: 821.99
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 191.56
- LogP: 4.48
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparasitic activity against Trypanosoma brucei brucei BF427 assessed as growth inhibition at 16 times EC50 pretreated for 96 hrs followed by compound washout measured after 10 days by light microscopic method
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(COc2ccc(N(CCN)C(=O)c3cccnc3Cl)cc2)c1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4086471
- Molecule type: Small molecule
- Molecular weight: 482.84
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.45
- LogP: 5.38
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.46

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Cl.NCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4089012
- Molecule type: Small molecule
- Molecular weight: 486.23
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.56
- LogP: 6.25
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of porcine pancreatic lipase measured after 40 mins by spectrophotocolorimetric enzymatic assay
- Assay organism: Sus scrofa
- Target name: Pancreatic triacylglycerol lipase
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CCC4=C([C@@H](C)CCC=C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL5400624
- Molecular weight: 468.77
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 9.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.3

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4[C@@H](O)C[C@@H]5C[C@@]4(CC[C@@H]32)C[C@@]5(O)CO)O[C@H](CO)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5394614
- Molecular weight: 730.8
- Heavy atoms: 51
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 16
- TPSA: 248.2
- LogP: -0.96
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pyruvate dehydrogenase kinase in human PC3 cells incubated for 90 mins by phospho(Ser293)E1alpha MSP ELISA method
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: Pyruvate dehydrogenase kinase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1csc2ncnc(-c3ccc4c(c3)CC[C@H](C)N4C(=O)c3ccc(O)cc3O)c12
- Properties:
- ChEMBL ID: CHEMBL3717864
- Molecule type: Small molecule
- Molecular weight: 431.52
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.55
- LogP: 5.06
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: C[C@H]1CCc2cc(C(=O)N(C)Cc3cccc4cnccc34)ccc2N1C(=O)c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3717459
- Molecule type: Small molecule
- Molecular weight: 481.55
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.97
- LogP: 4.9
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6