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 pig pancreatic alpha-amylase by Bernfeld method
- Assay organism: Sus scrofa
- Target name: Pancreatic alpha-amylase
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL404271
- Preferred name: ACARBOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 4
- Molecular weight: 645.61
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 321.17
- LogP: -8.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35500; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: CCOc1ccc2nc(N/C(=C\C(=O)c3ccccc3)SC)sc2c1
- Properties:
- ChEMBL ID: CHEMBL2313585
- Molecule type: Small molecule
- Molecular weight: 370.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 51.22
- LogP: 5.19
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CK1alpha
- Target name: Casein kinase I isoform alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL88326
- Molecule type: Small molecule
- Molecular weight: 239.23
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.39
- LogP: 1.75
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL86771
- Molecule type: Small molecule
- Molecular weight: 238.25
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.18
- LogP: 1.63
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as inhibition of cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCSC(c2ccc([N+](=O)[O-])cc2)N1Nc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5191253
- Molecular weight: 369.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.16
- LogP: 3.46
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55810; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: O=C1CCSC(c2ccccc2Cl)N1Nc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5207402
- Molecular weight: 358.85
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.02
- LogP: 4.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: Cl.Cl.N=C(N)c1ccc(C#Cc2cc3ccc(C(=N)N)cc3[nH]2)nc1
- Properties:
- ChEMBL ID: CHEMBL3216750
- Molecule type: Small molecule
- Molecular weight: 375.26
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 128.42
- LogP: 2.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 215; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: Cl.Cl.N=C(N)c1ccc(-c2ccc(-c3cc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3216972
- Molecule type: Small molecule
- Molecular weight: 426.35
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 2
- TPSA: 115.53
- LogP: 4.91
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Nuclear receptor subfamily 4 group A member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(Cl)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4862487
- Molecule type: Unknown
- Molecular weight: 209.63
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 2.61
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34000; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: COC(=O)c1cn(C)c2ccc(-c3cccs3)cc12
- Properties:
- ChEMBL ID: CHEMBL4877438
- Molecule type: Unknown
- Molecular weight: 271.34
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 31.23
- LogP: 3.69
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Anopheles gambiae AChE1 G122S mutant expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
- Assay organism: Anopheles gambiae
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Anopheles gambiae

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc(-c2ccccc2)cc1)N1CCC(N2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4278046
- Molecule type: Small molecule
- Molecular weight: 378.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 4.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: CCN1CCN(C2CCN(C(=O)COc3ccc4c(c3)CCC4=O)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL4287340
- Molecule type: Small molecule
- Molecular weight: 385.51
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.09
- LogP: 1.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiangiogenic activity against HUVECs by Brdu incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(N)cc3[C@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL595896
- Molecule type: Small molecule
- Molecular weight: 271.4
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.25
- LogP: 4.22
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.55

## 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 IC50; relation =; value 60050; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL595421
- Molecule type: Small molecule
- Molecular weight: 468.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.99
- LogP: 4.9
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccc(CCN3CCN(c4cnc5ccccc5n4)CC3)cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL2299235
- Molecule type: Small molecule
- Molecular weight: 415.57
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 45.15
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## 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
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CNc1nc(-c2ccc(CCN3CCN(c4cnc5ccccc5n4)CC3)cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL2299230
- Molecule type: Small molecule
- Molecular weight: 430.58
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 57.18
- LogP: 4.16
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding to L-type [Ca2+] channel
- Target name: Voltage-gated L-type calcium channel
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)CN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL329105
- Molecule type: Small molecule
- Molecular weight: 420.35
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 4.06
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: N[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL92818
- Molecule type: Small molecule
- Molecular weight: 363.3
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 4.94
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP24A1 expressed in Chinese hamster V79 cells using [3H-1beta]-1alpha,25(OH)2D3 as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: V79
- Target name: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCS(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL224719
- Molecule type: Small molecule
- Molecular weight: 484.7
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 5.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCS(=N)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL389014
- Molecule type: Small molecule
- Molecular weight: 483.72
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.38
- LogP: 6.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity against Trypanosoma cruzi in BALB/c mouse at 30 mg/kg/day after 60 days
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC1(C)[N+]([O-])=c2ccc(C3OCCO3)cc2=[N+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL379584
- Molecule type: Small molecule
- Molecular weight: 250.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.6
- LogP: -0.54
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## 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: CC1(C)[N+]([O-])=c2ccc(/C=N/O)cc2=[N+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL207658
- Molecule type: Small molecule
- Molecular weight: 221.22
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.73
- LogP: -0.78
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tissue alpha-L-fucosidase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2442775
- Molecule type: Small molecule
- Molecular weight: 231.34
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 0.4
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: C[C@@H]1N[C@H](CC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2442777
- Molecule type: Small molecule
- Molecular weight: 280.32
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 101.82
- LogP: -0.54
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for agonist activity against B1 receptor in rat ileum longitudinal smooth muscle
- Assay tissue: Ileum
- Target name: B1 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL264100
- Molecule type: Protein
- Molecular weight: 1032.21
- Heavy atoms: 74
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 380.4
- LogP: -2.91
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 85; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL315388
- Molecule type: Small molecule
- Molecular weight: 845.1
- Heavy atoms: 60
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 310.68
- LogP: 0.67
- Rotatable bonds: 32
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human OVCAR-3 cells assessed as reduction in cell viability at 1 to 5 uM after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)c(N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4785329
- Molecule type: Unknown
- Molecular weight: 711.88
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 146.37
- LogP: 3.99
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.38

## 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: C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ccccc7n6)CC5)cc4[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4791122
- Molecule type: Unknown
- Molecular weight: 632.8
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.21
- LogP: 5.11
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of inducible nitric oxide synthase.
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2
- Properties:
- ChEMBL ID: CHEMBL83569
- Molecule type: Small molecule
- Molecular weight: 200.28
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.38
- LogP: 2.88
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: NC1=Nc2ccc(F)cc2[C@H]2CCC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL86040
- Molecule type: Small molecule
- Molecular weight: 204.25
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.38
- LogP: 2.71
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.77