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: Inhibitory activity against caspase-3
- Target name: Caspase-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL439753
- Molecule type: Small molecule
- Molecular weight: 476.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.99
- LogP: 3.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3CNc3ccccc3)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1907830
- Molecule type: Small molecule
- Molecular weight: 385.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.58
- LogP: 2.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Matrix metalloprotease-2
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL431210
- Molecule type: Small molecule
- Molecular weight: 329.44
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.95
- LogP: 1.26
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.38

## 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 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
- Properties:
- ChEMBL ID: CHEMBL308333
- Preferred name: ACTINONIN
- Molecule type: Small molecule
- Molecular weight: 385.51
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 118.97
- LogP: 1.2
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-fibrotic effect in CCl4-induced hepatic fibrosis C57BL/6 mouse model assessed as decrease in inflammatory cell infiltration at 500 ug/kg, po five times a week for 2 weeks by Masson's Trichrome staining based assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL2434990
- Molecule type: Small molecule
- Molecular weight: 472.67
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.72
- LogP: 4.82
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.44

## 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: CCC(Oc1ccc(CO)c(CO)c1)c1cccc(OCCCC(O)(CC)CC)c1
- Properties:
- ChEMBL ID: CHEMBL5625014
- Molecular weight: 416.56
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 4.91
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at human adenosine A2A receptor
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(-c2ccco2)c2sccc2n1
- Properties:
- ChEMBL ID: CHEMBL406298
- Molecule type: Small molecule
- Molecular weight: 217.25
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.94
- LogP: 2.53
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: CSc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL411473
- Molecule type: Small molecule
- Molecular weight: 365.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.84
- LogP: 3.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Saccharomyces cerevisiae after 24 hrs by agar diffusion assay
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)/C=C/C=C(\C)C(CC=C(C)C)O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)C(=O)C[C@@H]23)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL452921
- Molecule type: Small molecule
- Molecular weight: 628.85
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.52
- LogP: 5.75
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.13

## 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)=CCC(O[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL499755
- Molecule type: Small molecule
- Molecular weight: 586.81
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: 5.18
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Sulfolobus solfataricus HPPS
- Assay organism: Saccharolobus solfataricus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(O)(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL213490
- Molecule type: Small molecule
- Molecular weight: 434.32
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 135.29
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: O=P([O-])(O)C(O)(C[n+]1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL192017
- Molecule type: Small molecule
- Molecular weight: 435.31
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 142
- LogP: 1.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 5'-CY5-labelled SARS-CoV-2 frameshift element RNA by SPR analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CCN1CCOCC1)c1nc(-c2ccc(OC)cc2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5275629
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 50.72
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.61

## 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: COc1ccc(-c2nc(NCCN3CCOCC3)c3cc(OC)c(OC)cc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5288753
- Molecular weight: 424.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 77.97
- LogP: 3.07
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in Sprague-Dawley rat plasma treated with [14C]AMG221 at 2 mg/kg, po measured at 0.5 hrs by LC-MS/HPLC radiometric analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2C[C@H]3O)=NC1=O
- Properties:
- ChEMBL ID: CHEMBL2023967
- Molecule type: Small molecule
- Molecular weight: 282.41
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.69
- LogP: 1.78
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.81

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: CC(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2C[C@@H]3O)=NC1=O
- Properties:
- ChEMBL ID: CHEMBL2023966
- Molecule type: Small molecule
- Molecular weight: 282.41
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.69
- LogP: 1.78
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae T2216 expressing VIM-1 assessed as growth inhibition at 128 mg/l by broth microdilution assay
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CC(CS)C(=O)N1CCCC1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL27686
- Molecule type: Small molecule
- Molecular weight: 217.29
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 0.63
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.68

## 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(=O)N[C@@H](CS)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL600
- Preferred name: ACETYLCYSTEINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 163.2
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: -0.49
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human XF498 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: XF498
- Target name: XF498
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(C)(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL1668107
- Preferred name: (-)-LEUCOPHYLLONE
- Molecule type: Small molecule
- Molecular weight: 454.74
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 8.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18210; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: COC(C)(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL2069126
- Preferred name: CORNUSALTERIN C
- Molecule type: Small molecule
- Molecular weight: 458.77
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 8.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DNA topoisomerase II from rat liver measured as 50% reduction in the amount of minicircle DNA relative to the control
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl
- Properties:
- ChEMBL ID: CHEMBL538240
- Molecule type: Small molecule
- Molecular weight: 491.97
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 86.69
- LogP: 3.53
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36700; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCCO)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL297274
- Molecule type: Small molecule
- Molecular weight: 442.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 103.68
- LogP: 2.93
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human NCI-H1573 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1573
- Target name: NCI-H1573
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL252164
- Preferred name: LUMINESPIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 465.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.06
- LogP: 4.13
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 176.78; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL191384
- Molecule type: Small molecule
- Molecular weight: 372.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.52
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4857271
- Molecule type: Unknown
- Molecular weight: 429.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.61
- LogP: 5.14
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 65; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: COc1ccc(Cl)cc1NC(=O)Nc1ccc(Oc2ncnc3cc(N(C)C)ccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4859405
- Molecule type: Unknown
- Molecular weight: 463.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.61
- LogP: 5.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory concentration against Cryptococcus neoformans; Not active
- Assay organism: Cryptococcus neoformans
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: O=CC1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3
- Properties:
- ChEMBL ID: CHEMBL332054
- Preferred name: IRCINAL
- Molecule type: Small molecule
- Molecular weight: 410.6
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.78
- LogP: 3.87
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.53

## 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 IC50; units ug.mL-1; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1cccc2c3cc[nH]c(C4=C[C@]56CC/C=C\CCCCN7CC[C@@H]4[C@]4(C[C@@H]8/C=C\CCC[C@@H](O5)N8[C@H]46)C7)c-3nc12
- Properties:
- ChEMBL ID: CHEMBL326530
- Preferred name: 12,28-OXA-8-HYDROXY-MANZAMINE A
- Molecule type: Small molecule
- Molecular weight: 562.76
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 64.62
- LogP: 6.88
- Rotatable bonds: 1
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of intrinsic NO production in C57BL/6 mouse macrophages at 10 uM measured after 24 hrs by Griess method
- Assay organism: Mus musculus
- Assay cell type: Macrophage
- Target name: Macrophage
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)CCC(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL3342210
- Molecule type: Small molecule
- Molecular weight: 916.91
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 20
- TPSA: 294.6
- LogP: 1.14
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(OC(=O)CCC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](OC(=O)CCC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)[C@]4(C(=O)O)OC[C@]32[C@@H]14
- Properties:
- ChEMBL ID: CHEMBL3342220
- Molecule type: Small molecule
- Molecular weight: 1299.26
- Heavy atoms: 90
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 28
- TPSA: 434.31
- LogP: 2.24
- Rotatable bonds: 27
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0