jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ferroptosis in human HT-1080 cells assessed as appearance of ruptured mitochondria at 4 uM after 24 hrs by transmission electron microscope analysis
- 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: O=C(CCCCCNC1=CC(=O)c2ccccc2C1=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL5557694
- Molecular weight: 697.26
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 124.68
- LogP: 6.47
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.09

## 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(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1499544
- Molecule type: Small molecule
- Molecular weight: 477.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 5.08
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of (RS)-[3H]AMPA from recombinant rat GluA4 expressed in baculovirus infected Sf9 insect cell membranes
- Assay organism: Rattus norvegicus
- Assay cell type: Sf9
- Target name: Glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCn1nnc(O)c1CC(N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4529665
- Molecule type: Unknown
- Molecular weight: 200.2
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 114.26
- LogP: -1.04
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9470; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: Cc1onc(O)c1C[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL276815
- Preferred name: (S)-AMPA
- Molecule type: Small molecule
- Molecular weight: 186.17
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: -0.36
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Ro15-4513 from GABAA alpha-5-beta-2-gamma-2 receptor expressed in Sf9 baculovirus system
- Assay cell type: Sf9
- Target name: Gamma-aminobutyric acid receptor subunit alpha-5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1c(C(=O)c2ccc(Cl)cc2)sc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL461925
- Molecule type: Small molecule
- Molecular weight: 287.77
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.09
- LogP: 4.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CSC1SC(C(=O)c2ccc(Cl)cc2)C2CCCC(=O)C12
- Properties:
- ChEMBL ID: CHEMBL511684
- Molecule type: Small molecule
- Molecular weight: 340.9
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.14
- LogP: 4.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against CHO cells assessed as growth inhibition after 96 hrs by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: O=C(c1cc2cc(F)c(F)cc2[nH]1)N1CC(CCl)c2c1ccc1[nH]ccc21
- Properties:
- ChEMBL ID: CHEMBL2409417
- Molecule type: Small molecule
- Molecular weight: 385.8
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 51.89
- LogP: 4.91
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## 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 18400; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: O=C(c1cc2cc(F)ccc2[nH]1)N1CC(CCl)c2c1ccc1[nH]ccc21
- Properties:
- ChEMBL ID: CHEMBL2409419
- Molecule type: Small molecule
- Molecular weight: 367.81
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 51.89
- LogP: 4.77
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Neutralizing activity against saccharomyces cerevisiae lipoteichoic acid assessed as inhibition of TLR2-mediated NF-kappaB induction in HEK293 cells stably transfected TLR2/MD2/CD14/alkaline phosphatase by reporter gene assay
- Assay organism: Saccharomyces cerevisiae
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCCCCNCCCNCCCNS(=O)(=O)CCCCCCCCCCCC.Cl
- Properties:
- ChEMBL ID: CHEMBL1631500
- Molecule type: Small molecule
- Molecular weight: 845.83
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 140.46
- LogP: 8.57
- Rotatable bonds: 47
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.03

## 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: CCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCCCCNCCCNCCCNS(=O)(=O)CCCCCCCCCC.Cl
- Properties:
- ChEMBL ID: CHEMBL1631499
- Molecule type: Small molecule
- Molecular weight: 789.72
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 140.46
- LogP: 7.01
- Rotatable bonds: 43
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Albino Swiss mouse assessed as signs of cyanosis at 300 mg/kg, po administered as single dose measured after 14 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1cn(CCNC2=CC(=O)c3ccccc3C2=O)nn1
- Properties:
- ChEMBL ID: CHEMBL5426781
- Molecular weight: 326.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.11
- LogP: 1.06
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: O=C1C=C(NCCn2cc(C3(O)CCCCC3)nn2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5407214
- Molecular weight: 366.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.11
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Test was to evaluate selectivity against individual tumor cell lines; NS= No selectivity
- Assay organism: Homo sapiens
- Assay cell type: Tumor Cell line
- Target name: Tumor Cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(Cl)C(=O)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1N=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL3142665
- Molecule type: Small molecule
- Molecular weight: 319.71
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 147.86
- LogP: -0.36
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.28

## 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: CC1(Br)C(=O)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1N=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL3142658
- Molecule type: Small molecule
- Molecular weight: 364.16
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 147.86
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at D2 long receptor (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OCO2
- Properties:
- ChEMBL ID: CHEMBL4470553
- Molecule type: Unknown
- Molecular weight: 307.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.95
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7.76; units nM; pChEMBL 8.11
- type EC50; relation =; value 7.7; units nM; pChEMBL 8.11

## Query Molecule B
- Canonical SMILES: COCOc1ccc2c(c1OCOC)-c1cccc3c1[C@@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL4591021
- Molecule type: Unknown
- Molecular weight: 355.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 3.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of West Nile virus NS2B-NS3 protease using Mca-KKR-GDap(DNP)AK-NH2 as substrate measured every 30 secs for 20 mins by FRET assay
- Assay organism: West Nile virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)Oc3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL4278876
- Molecule type: Small molecule
- Molecular weight: 583.67
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.73
- LogP: 5.82
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL603
- Preferred name: ZAFIRLUKAST
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 575.69
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.73
- LogP: 5.7
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium falciparum assessed as reduction in 2N schizont stage parasites at 2 times IC50 after 72 hrs by FITC-SYBR Green I-based flow cytometry
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cl.Cl.O=C(NCCCNCCCCCCCNCCCNC(=O)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3144161
- Molecule type: Small molecule
- Molecular weight: 791.95
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 106.32
- LogP: 8.78
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.04

## 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: Cl.Cl.O=C(NCCCNCCCCCCNCCCNC(=O)Nc1ccccc1)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3217188
- Molecule type: Small molecule
- Molecular weight: 541.57
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 106.32
- LogP: 4.99
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Integrin alpha-4/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(N)=O)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL173699
- Molecule type: Small molecule
- Molecular weight: 707.83
- Heavy atoms: 51
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 229.13
- LogP: 2.29
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL64387
- Molecule type: Small molecule
- Molecular weight: 612.68
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 200.23
- LogP: 2.69
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bcr-Abl in human K562 cells assessed as decrease in cell proliferation after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: Bcr/Abl fusion protein
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL941
- Preferred name: IMATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 493.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)O.Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL3901539
- Molecule type: Small molecule
- Molecular weight: 658.71
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 153.54
- LogP: 4.51
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MV4-11 cells incubated for 6 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2NCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4743670
- Molecule type: Unknown
- Molecular weight: 358.51
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 3.36
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15400; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2NC(=O)OC(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4859930
- Molecule type: Unknown
- Molecular weight: 368.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 3.1
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell proliferation incubated for 18 hrs followed by MTT addition for 4 hrs by MTT assay
- 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: CCCCCCCCCCCCCCCCOP(=O)(O)OCCSC(=S)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3331179
- Molecule type: Small molecule
- Molecular weight: 495.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 7.72
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 69000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCOP(=O)(O)OCCSC(=S)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3331184
- Molecule type: Small molecule
- Molecular weight: 425.6
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 5.76
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: KI_MICROM
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Formylpeptide Receptor (FPR) Ligand Structure Activity Relationship (SAR) Analysis: Dose Response Assay. (Class of assay: confirmatory) [Related pubchem assays: 519, 520, 440, 699, 441 ]
- Assay organism: Homo sapiens
- Target name: fMet-Leu-Phe receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccc(C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1437149
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## 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 KI_MICROM; relation >; value 44.3; units um; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1434490
- Molecule type: Small molecule
- Molecular weight: 444.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 88.96
- LogP: 4.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0