jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 expressed in CHO cells after 1 hr by gamma counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(=O)C(F)F)c4c3)cc12)C(F)F
- Properties:
- ChEMBL ID: CHEMBL3741890
- Molecule type: Small molecule
- Molecular weight: 570.58
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 5.69
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.23; units nM; pChEMBL 8.91
- type Ki; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: CC(=O)NCCc1cccc2ccc(OCCCCc3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL3741561
- Molecule type: Small molecule
- Molecular weight: 361.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.92
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in body fat in po dosed diet-induced obesity Sprague-Dawley rat model
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL111
- Preferred name: RIMONABANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 463.8
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 5.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.52

## 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(c1cc2c(cc1F)O[C@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL258539
- Molecule type: Small molecule
- Molecular weight: 492.31
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48
- LogP: 5.42
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on papillary muscle refractory period in Guinea pig at 100 uM by electrogram
- Assay organism: Cavia porcellus
- Assay tissue: Papillary muscle
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1OCC(C)N
- Properties:
- ChEMBL ID: CHEMBL558
- Preferred name: MEXILETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 179.26
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.03
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(N)COc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL3736243
- Molecule type: Small molecule
- Molecular weight: 220.1
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.72
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx at 10 uM measured after 10 mins for 2 to 12 sec by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC(F)(F)C(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4089490
- Molecule type: Small molecule
- Molecular weight: 376.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 115.1
- LogP: 2.84
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.41

## 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: FC(F)(F)COc1nc(Nc2ccccc2)nc(OCC(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4062402
- Molecule type: Small molecule
- Molecular weight: 368.24
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.16
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Vps34 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 3-kinase catalytic subunit type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc1CC2
- Properties:
- ChEMBL ID: CHEMBL3609523
- Molecule type: Small molecule
- Molecular weight: 414.54
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.1
- LogP: 2.87
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3609519
- Molecule type: Small molecule
- Molecular weight: 419.58
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.21
- LogP: 3.39
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against fluconazole resistant Candida albicans kzs01 assessed as inhibition of growth at 100 uM after 24 hrs
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2[C@@H]3OC4O[C@@]5(O)[C@@H](O)[C@@H]6C(C)(C)CCC[C@]46[C@H]1[C@]35C(=O)[C@]21CO1
- Properties:
- ChEMBL ID: CHEMBL4780191
- Molecule type: Unknown
- Molecular weight: 420.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.82
- LogP: 0.52
- Rotatable bonds: 1
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.47

## 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]1C[C@@H]2[C@@H]3OC4O[C@@]5(O)[C@@H](O)[C@@H]6C(C)(C)CCC[C@]46[C@H]1[C@]35C(=O)[C@]21CCC2=C(O1)[C@@]13[C@H]4OC5O[C@@]1(O)[C@@H](O)[C@@H]1C(C)(C)CCC[C@]51[C@@H]3CC[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL4799767
- Molecule type: Unknown
- Molecular weight: 750.88
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 170.44
- LogP: 3.21
- Rotatable bonds: 1
- Ring count: 17
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H187 cells after 45 hrs by resazurin microplate assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H187
- Target name: NCI-H187
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5[C@H](O)C[C@@]4(C)[C@]3(CO)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1774509
- Molecule type: Small molecule
- Molecular weight: 476.74
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 5.16
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47000; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro for the inhibition of [3H]spiperone binding to Dopamine receptor D4, expressed in cloned CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C1CCc2ccc(O)cc2C1
- Properties:
- ChEMBL ID: CHEMBL285755
- Molecule type: Small molecule
- Molecular weight: 247.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 148; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL278751
- Molecule type: Small molecule
- Molecular weight: 275.44
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human biotin-labeled GKRP and fluorescein-labeled human GK interaction preincubated for 20 mins prior to fluorescein-labeled human GK addition measured after 2 to 4 hrs by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Glucokinase/Glucokinase regulatory protein
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(=O)(=O)c2cnc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)s2)cn1
- Properties:
- ChEMBL ID: CHEMBL3578095
- Molecule type: Small molecule
- Molecular weight: 483.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.17
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 534; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: CC(O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)nc2NC2CCCCC2)nc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3578086
- Molecule type: Small molecule
- Molecular weight: 521.57
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 131.09
- LogP: 4.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Adrenergic receptor alpha
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C[C@H](O)[C@@H](NCCC(c1ccccc1)c1ccccc1)C2.Cl
- Properties:
- ChEMBL ID: CHEMBL1203618
- Molecule type: Small molecule
- Molecular weight: 454.01
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.72
- LogP: 4.77
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## 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 Kd; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL25554
- Molecule type: Small molecule
- Molecular weight: 345.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.18
- LogP: 2.51
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as cell death upto 100 uM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5192320
- Molecular weight: 351.82
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.63
- LogP: 2.9
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(NC(=O)N/N=C2/C(=O)Nc3ccc(Cl)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5206035
- Molecular weight: 392.82
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.73
- LogP: 2.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MX1 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MX1
- Target name: MX1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)cc2)n2c1Cc1ccccc1C2
- Properties:
- ChEMBL ID: CHEMBL1643040
- Molecule type: Small molecule
- Molecular weight: 449.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.82
- LogP: 3.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1330; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(F)cc2)n2c1Cc1ccccc1C2
- Properties:
- ChEMBL ID: CHEMBL1643054
- Molecule type: Small molecule
- Molecular weight: 493.58
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.59
- LogP: 5.52
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells harboring STAT3 over activation assessed as inhibition of cell growth measured after 24 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL64130
- Preferred name: NAPABUCASIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 240.21
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 2.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1253.7; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: Cc1noc2c1C(=O)c1sc(C(=O)NCCCN3CCCC3)cc1C2=O
- Properties:
- ChEMBL ID: CHEMBL5558267
- Molecular weight: 373.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.51
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Cryptococcus neoformans ATCC 90113 assessed as inhibition of microbial growth up to 20 ug/mL by CLSI based method
- Assay organism: Cryptococcus neoformans
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c(C2=C(C)C=C(O)C3C(=O)c4c(O)cccc4C(=O)C23)c(O)c1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL4565236
- Molecule type: Unknown
- Molecular weight: 436.42
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 141.36
- LogP: 3.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.54

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(C2=C3C(=O)C(C)=CC(O)=C3C(=O)c3c(O)cccc32)c(O)c1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL4545452
- Molecule type: Unknown
- Molecular weight: 448.43
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human FTC-133 cells assessed as DNA fragmentation at 50 uM after 24 hrs by SYBR green-1 staining-based electrophoretic analysis
- Assay organism: Homo sapiens
- Assay cell type: FTC-133
- Target name: FTC-133
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CN2/C(=N/c3ccc4ccc5cccc6ccc3c4c56)OCC2CN1C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2420350
- Molecule type: Small molecule
- Molecular weight: 437.54
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.14
- LogP: 5.45
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.39

## 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C1CN2/C(=N/c3cccc4ccccc34)OCC2CN1C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2420349
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.14
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1