jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Metaxin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 10.11; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Histone H4 peptide (1-21) K5/8/12/16Ac-Biotin from recombinant human N-terminal His-tagged CBP bromodomain expressed in Escherichia coli by Alphascreen assay
- Assay organism: Homo sapiens
- Target name: CREB-binding protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(C(C)=O)cc1-c1cccc(-c2nn[nH]n2)c1
- Properties:
- ChEMBL ID: CHEMBL4206032
- Molecule type: Small molecule
- Molecular weight: 308.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.76
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 59; units nM; pChEMBL 7.23

## Query Molecule B
- Canonical SMILES: CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(C)c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL4203144
- Molecule type: Small molecule
- Molecular weight: 460.49
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.68
- LogP: 5.07
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of plasmin at 100 ug/ml
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)C(CCC2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C(OC1=O)C(C)CN2C(=O)[C@H](CCC(N)=O)NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL498885
- Preferred name: NOSTOPEPTIN B
- Molecule type: Small molecule
- Molecular weight: 927.11
- Heavy atoms: 66
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 287.18
- LogP: 0.21
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- 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: CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CC(C)C2OC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccc(O)cc3)N(C)C(=O)[C@H]([C@@H](C)CC)N3C(=O)C(CCC3O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL500957
- Preferred name: NOSTOPEPTIN A
- Molecule type: Small molecule
- Molecular weight: 955.16
- Heavy atoms: 68
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 287.18
- LogP: 0.99
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SKHEP1 cells
- Assay organism: Homo sapiens
- Assay cell type: SK-HEP1
- Target name: SK-HEP1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C
- Properties:
- ChEMBL ID: CHEMBL4448494
- Molecule type: Unknown
- Molecular weight: 506.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 4.72
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 136; units nM; pChEMBL 6.87

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3301610
- Preferred name: ABEMACICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as chromatin condensation after 24 hrs by AO/EB-dual staining based fluorescent microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(N)nc3c2ccc2c4cc(Cl)ccc4[nH]c23)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4062550
- Molecule type: Small molecule
- Molecular weight: 453.73
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.82
- LogP: 5.94
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.35

## 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(-c2onc3c2CCc2c-3[nH]c3ccc(C)cc23)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4083388
- Molecule type: Small molecule
- Molecular weight: 409.28
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.05
- LogP: 5.67
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antistress activity in Swiss albino mouse assessed as reversal of immobilization stress-induced decrease in number of line crossing at 5 mg/kg, ip administered 60 mins before stress induction measured after 10 mins by open field test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1947007
- Molecule type: Small molecule
- Molecular weight: 420.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 4.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1[C@H]2[C@@H](c3ccccc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1947006
- Molecule type: Small molecule
- Molecular weight: 420.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 4.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at Gal4-LBD fused human RXRalpha expressed in human MG63 cells assessed as transactivation at 10'-6 M after 2 days by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: MG-63
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=C1CC[C@H](C)C=C1/C=C/C(C)=C\C=C\C(C)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1773354
- Molecule type: Small molecule
- Molecular weight: 312.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.77
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## 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: CC(=C/C=C/C(C)=C/C(=O)O)/C=C/C1=C[C@H](C)CC[C@H]1C(C)C
- Properties:
- ChEMBL ID: CHEMBL508378
- Molecule type: Small molecule
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HCT116 cells at IC50 after 24 hrs irradiated with tungsten-halogen white light for 2 hrs followed by incubation in drug free medium for 24 hrs using annexin V-FITC staining by FACS
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C1=Cc2nc1cc1ccc([nH]1)c(-c1ccccc1)c1nc(cc3ccc([nH]3)c2-c2ccccc2)C=C1
- Properties:
- ChEMBL ID: CHEMBL207155
- Molecule type: Small molecule
- Molecular weight: 462.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.36
- LogP: 7.99
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## 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: Oc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1
- Properties:
- ChEMBL ID: CHEMBL210258
- Molecule type: Small molecule
- Molecular weight: 478.56
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.59
- LogP: 7.7
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2/cyclin E1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1(C)C(=O)N(C2CCCC2)c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc21
- Properties:
- ChEMBL ID: CHEMBL5180083
- Molecular weight: 421.57
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.5
- LogP: 2.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 557; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2cc(F)ccc2Cl)C(=O)C32CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5190590
- Molecular weight: 473.92
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.29
- LogP: 3.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 9.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Respiratory syncytial virus A2 infected in human Huh7 cells by Plaque reduction assay
- Assay organism: Human respiratory syncytial virus
- Assay cell type: Huh-7
- Target name: Human orthopneumovirus
- Target type: ORGANISM
- Target organism: Human orthopneumovirus

## Reference Molecule A
- Canonical SMILES: NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3cccc(F)c31)n2CCCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4867108
- Molecule type: Unknown
- Molecular weight: 446.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.15
- LogP: 4.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.3; units nM; pChEMBL 8.64

## Query Molecule B
- Canonical SMILES: NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCCO
- Properties:
- ChEMBL ID: CHEMBL4853602
- Molecule type: Unknown
- Molecular weight: 408.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.38
- LogP: 2.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human THP-1 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Br)c(/C=C/c2ccc(C(=O)NO)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5280652
- Molecular weight: 378.22
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3390; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3759201
- Molecule type: Small molecule
- Molecular weight: 383.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.94
- LogP: 4.97
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ROS generation at 0.11 to 0.55 mM measured for 500 sec at 30 sec time interval in presence of NADPH by ABDA staining based photospectrometric method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)NC(=O)c1cccc2nc3cccc(Cl)c3nc12
- Properties:
- ChEMBL ID: CHEMBL4069522
- Molecule type: Small molecule
- Molecular weight: 335.77
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.02
- LogP: 2.13
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## 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)(O)/C=C/c1cccc2nc3cccc(C(=O)O)c3nc12
- Properties:
- ChEMBL ID: CHEMBL3233856
- Molecule type: Small molecule
- Molecular weight: 308.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.31
- LogP: 3.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability assessed as compound hydrolysis after 15 mins in 40 mM NaOH at 22 degC
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(OC(=O)c2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL514055
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 5
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL476058
- Molecule type: Small molecule
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Log Ki
- Label type: binary
- Binary semantics: activity
- Target name: C-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccc(CN2CCC(c3c[nH]c4ccccc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL69871
- Molecule type: Small molecule
- Molecular weight: 504.46
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.13
- LogP: 7.51
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

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

## Reference Molecule A Other ChEMBL Evidence
- type Log Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1cccc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL69069
- Molecule type: Small molecule
- Molecular weight: 518.49
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.13
- LogP: 7.18
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.25

## 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: Cytotoxicity against human MT4 cells assessed as decrease in cell viability
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](C)NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL476133
- Molecule type: Small molecule
- Molecular weight: 516.45
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 172.68
- LogP: 2.18
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18700; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@H](C)NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL559944
- Molecule type: Small molecule
- Molecular weight: 530.48
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 172.68
- LogP: 2.57
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.92