jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@@H]2CC[C@H]1O)OCO5
- Properties:
- ChEMBL ID: CHEMBL27522
- Molecule type: Small molecule
- Molecular weight: 331.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 1.71
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 190.55; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@@H]3C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL279807
- Molecule type: Small molecule
- Molecular weight: 350.48
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 2.04
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MEK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Dual specificity mitogen-activated protein kinase kinase; MEK1/2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)ccc1C(=O)/C=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4166766
- Molecule type: Small molecule
- Molecular weight: 540.53
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 131.87
- LogP: 3.64
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.12

## 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: CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)cc3oc2=O)c1
- Properties:
- ChEMBL ID: CHEMBL4159175
- Molecule type: Small molecule
- Molecular weight: 642.67
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 193.98
- LogP: 2.48
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2A6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCc1cc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL3358195
- Molecule type: Small molecule
- Molecular weight: 177.27
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 12.03
- LogP: 2.62
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.74

## 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: O=Cc1cc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL3358202
- Molecule type: Small molecule
- Molecular weight: 162.21
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.07
- LogP: 2.71
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Plasminogen activator inhibitor 1 using HRP substrate after 30 mins by chromogenic assay
- Assay organism: Homo sapiens
- Target name: Plasminogen activator inhibitor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1CN1CCc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL1834492
- Molecule type: Small molecule
- Molecular weight: 618.61
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.39
- LogP: 6.99
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: COc1cccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1834489
- Molecule type: Small molecule
- Molecular weight: 578.5
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 113.06
- LogP: 7.66
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against chloroquine-sensitive Plasmodium falciparum D10
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.49; units nM; pChEMBL 8.26

## Query Molecule B
- Canonical SMILES: OC12C3C4CC5C6C4C1C6C(C53)N2CCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL3358655
- Molecule type: Small molecule
- Molecular weight: 379.89
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.39
- LogP: 3.06
- Rotatable bonds: 4
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Interleukin-15
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(Cc2n[nH]c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4861648
- Molecule type: Unknown
- Molecular weight: 559.52
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.56
- LogP: 6.02
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Cn1c(Cc2nn(CCC=O)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4847472
- Molecule type: Unknown
- Molecular weight: 615.59
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.77
- LogP: 6.08
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2D6
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccnc1N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
- Properties:
- ChEMBL ID: CHEMBL1269895
- Molecule type: Small molecule
- Molecular weight: 409.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 121.34
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(N[C@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc1
- Properties:
- ChEMBL ID: CHEMBL1270110
- Molecule type: Small molecule
- Molecular weight: 409.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 121.34
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of yugS gene expression in Bacillus subtilis at 50 umol/L after 8 hrs by semi-quantitative RT-PCR analysis relative to control
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc(Cl)cc1)N/N=C/c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3423439
- Molecule type: Small molecule
- Molecular weight: 339.18
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.92
- LogP: 3.23
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.65

## 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(COc1ccc(Cl)cc1)N/N=C/c1cc([N+](=O)[O-])ccc1O
- Properties:
- ChEMBL ID: CHEMBL3423437
- Molecule type: Small molecule
- Molecular weight: 349.73
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.06
- LogP: 2.48
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GFP-tagged neuropeptide Y1R (unknown origin) expressed in HEK293T cells assessed as beta-arrestin2 recruitment measured after 60 mins by H33342 staining-based imaging method
- Assay organism: Homo sapiens
- Target name: Neuropeptide Y receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4456247
- Molecule type: Unknown
- Molecular weight: 1706.04
- Heavy atoms: 122
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 22
- TPSA: 757.74
- LogP: -4.04
- Rotatable bonds: 55
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 363.08; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C/C=C\C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4445077
- Molecule type: Unknown
- Molecular weight: 1704.02
- Heavy atoms: 122
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 22
- TPSA: 757.74
- LogP: -4.27
- Rotatable bonds: 54
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Br.Br.CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C(N)CCCCN)cc3)[nH]c2n(CCC)c1=S
- Properties:
- ChEMBL ID: CHEMBL552985
- Molecule type: Small molecule
- Molecular weight: 734.56
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 175.08
- LogP: 2.97
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN)cc3)[nH]c2n(CCC)c1=S
- Properties:
- ChEMBL ID: CHEMBL294185
- Molecule type: Small molecule
- Molecular weight: 444.56
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.96
- LogP: 2.2
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: B-cell lymphoma 6 protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cnn2c(NC3CC3)cc(N3CCC[C@@H]3C(=O)O)nc12
- Properties:
- ChEMBL ID: CHEMBL4084572
- Molecule type: Small molecule
- Molecular weight: 312.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.55
- LogP: 1.23
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1084546
- Preferred name: PF-00562271
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 507.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 129.21
- LogP: 3.14
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in BALB/c mouse ear assessed as inhibition of croton oil-induced heat in ear up to 333 mg/kg administered topically on ear measured at 6 hrs relative to control
- Assay organism: Mus musculus
- Assay tissue: Ear
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2SCC(=O)N2CCN2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3823435
- Molecule type: Small molecule
- Molecular weight: 322.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.01
- LogP: 1.6
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.82

## 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: Cc1ccc(C2SCC(=O)N2CCN2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3823446
- Molecule type: Small molecule
- Molecular weight: 306.43
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 1.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 50 uM dihydrofolic acid)
- Assay organism: Toxoplasma gondii
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL36245
- Molecule type: Small molecule
- Molecular weight: 340.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.41
- LogP: 1.84
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CN(Cc1ccccc1)c1cnc2nc(N)nc(N)c2c1
- Properties:
- ChEMBL ID: CHEMBL33038
- Molecule type: Small molecule
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.95
- LogP: 1.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MDA-MB-231 cells up to 100 uM
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1C(=O)OC[C@H]2[C@@H]1[C@H](O)C[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL3337643
- Molecule type: Small molecule
- Molecular weight: 228.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: -0.03
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.5

## 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@H]1C[C@@H]2OC(=O)C[C@@H]2[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3337641
- Molecule type: Small molecule
- Molecular weight: 170.21
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 0.57
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human A549 cells after 3 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1
- Properties:
- ChEMBL ID: CHEMBL3319052
- Molecule type: Small molecule
- Molecular weight: 394.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 90.73
- LogP: 3.72
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66000; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)cccc2C(=O)c2c1c(O)cc1nc(N3CCN(CCN4CCCC4)CC3)sc21
- Properties:
- ChEMBL ID: CHEMBL3319068
- Molecule type: Small molecule
- Molecular weight: 478.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 97.21
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.15