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 Acetobacter baumanni biofilm formation after 24 hrs by crystal violet reporter assay
- Assay organism: Acinetobacter baumannii
- Target name: Acinetobacter baumannii
- Target type: ORGANISM
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: Cl.Nc1nc(CCCNC(=O)c2cc(Br)c(Br)n2-c2ccc(Br)cc2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL467147
- Molecule type: Small molecule
- Molecular weight: 582.52
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 88.73
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26800; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: Cl.Nc1nc(CCCNC(=O)c2cc(Br)c(Br)n2CCc2ccccc2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL468365
- Molecule type: Small molecule
- Molecular weight: 531.68
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 88.73
- LogP: 4.35
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of HMG-CoA reductase of rat liver
- Target name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)c1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1C1CCCCC1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2375155
- Molecule type: Small molecule
- Molecular weight: 465.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.52
- LogP: 1.19
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CC(C)c1c(CCC(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)cn1-c1ccccc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2110171
- Molecule type: Small molecule
- Molecular weight: 461.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.52
- LogP: 0.6
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in albino CF1 mouse assessed as protection against 32 mA current-induced seizures at 100 mg/kg, ip measured after 2 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@@H]2CCCCN2[C@H]1c1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3353383
- Molecule type: Small molecule
- Molecular weight: 312.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 2.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.81

## 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: O=C1NC(=O)[C@@H](c2cccc(C(F)(F)F)c2)N2CCCC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3353385
- Molecule type: Small molecule
- Molecular weight: 312.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 2.26
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of papain-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5
- Target name: Papain
- Target type: SINGLE PROTEIN
- Target organism: Carica papaya

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](C)C(=O)N/N=C/CNC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL22745
- Molecule type: Small molecule
- Molecular weight: 290.32
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.66
- LogP: 0.04
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## 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 Ki; relation =; value 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](C)C(=O)N/N=C/C(Cc1ccccc1)NC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL283109
- Molecule type: Small molecule
- Molecular weight: 380.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.66
- LogP: 1.65
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ferroptosis in human HT-1080 cells assessed as reversal of RSL3-induced membrane rupture
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/NC(=O)c2cccc(O)c2N)cc1
- Properties:
- ChEMBL ID: CHEMBL5532592
- Molecular weight: 285.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.94
- LogP: 1.75
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.34

## 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: CC(C)COC(=O)c1cccc(O)c1N
- Properties:
- ChEMBL ID: CHEMBL5567167
- Molecular weight: 209.24
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.55
- LogP: 1.79
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against normal-colony variant Staphylococcus aureus derived from non cystic fibrosis patient assessed as resistant isolates at 37 degC after 24 hrs by disk diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL374478
- Preferred name: RIFAMPIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 822.95
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 220.15
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.11

## 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(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-HT uptake in HEK293 cells transfected with human SERT by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C(c2ccccc2)c2nnnn2CCCCN2CCC(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5518144
- Molecular weight: 500.09
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 6.24
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: Fc1ccc(C(c2ccc(F)cc2)c2nnnn2CCCCN2CCC(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5559105
- Molecular weight: 501.63
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 5.87
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CDK9/cyclin T using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate
- Assay organism: Homo sapiens
- Target name: CDK9/cyclin T1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3092862
- Molecule type: Small molecule
- Molecular weight: 454.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 125.66
- LogP: 1.72
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3092863
- Molecule type: Small molecule
- Molecular weight: 498.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 134.89
- LogP: 1.74
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
- Assay cell type: HEK293
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)NC(C)(C)C)c1-3
- Properties:
- ChEMBL ID: CHEMBL1806868
- Molecule type: Small molecule
- Molecular weight: 378.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 5.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 871; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)Nc2cccc4ccccc24)c1-3
- Properties:
- ChEMBL ID: CHEMBL1806869
- Molecule type: Small molecule
- Molecular weight: 448.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 6.98
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as cell growth inhibition measured after 72 hrs by crystal violet staining based assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
- Properties:
- ChEMBL ID: CHEMBL294199
- Preferred name: CAPSAICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 3.79
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40160; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1nnc(SCCc2c[nH]c3ccccc23)o1
- Properties:
- ChEMBL ID: CHEMBL5074860
- Molecule type: Unknown
- Molecular weight: 562.74
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.27
- LogP: 6.86
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition against Alpha-maninosidase in jack bean
- Assay organism: Canavalia ensiformis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1N=C(NCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2368787
- Molecule type: Small molecule
- Molecular weight: 266.3
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 105.31
- LogP: -1.37
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 550; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: CO[C@H]1O[C@@H](CNC2=N[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2368788
- Molecule type: Small molecule
- Molecular weight: 352.34
- Heavy atoms: 24
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 184.46
- LogP: -5.11
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)O)cc(Cl)c1-c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5077488
- Molecule type: Unknown
- Molecular weight: 557.01
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.56
- LogP: 7.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.92; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)O)cc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F
- Properties:
- ChEMBL ID: CHEMBL5082333
- Molecule type: Unknown
- Molecular weight: 454.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.56
- LogP: 5.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Chemokine CCR1 Eurofins-Panlabs radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
- Properties:
- ChEMBL ID: CHEMBL5084426
- Molecule type: Unknown
- Molecular weight: 534.52
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 116.44
- LogP: 4.35
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## 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; relation =; value -4; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4098877
- Preferred name: MLi-2
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.16
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human BCL-XL expressed in Escherichia coli/recombinant human VHL (54 to end residues) fused to human N-terminal GST-tagged elongin-C/elongin -B/N-terminal His-tagged CUL2/Rbx1 expressed in baculovirus infected Sf21 insect cells assessed as ternary complex formation at up to 100000 nM measured after 30 mins by AlphaLISA assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5073297
- Molecule type: Unknown
- Molecular weight: 1600.47
- Heavy atoms: 109
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 269.09
- LogP: 12.85
- Rotatable bonds: 33
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## 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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)NC[C@]2(C)CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)C2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5077514
- Molecule type: Unknown
- Molecular weight: 1600.47
- Heavy atoms: 109
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 269.09
- LogP: 12.85
- Rotatable bonds: 33
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL1290345
- Molecule type: Small molecule
- Molecular weight: 371.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.71
- LogP: 3.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## 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 EC50; comment Not Active
- type EC50; comment Not Active
- type EC50; comment Not Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1289796
- Molecule type: Small molecule
- Molecular weight: 341.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.48
- LogP: 3.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0