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 apoptosis in human MM1.S cells at 250 nM by AnnexinV/PI staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: MM1.S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL2216824
- Molecule type: Small molecule
- Molecular weight: 507.6
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.14
- LogP: 4.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- 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: C[C@H]1CN(C(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)C[C@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
- Properties:
- ChEMBL ID: CHEMBL5398852
- Molecular weight: 600.73
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.76
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Retinaldehyde dehydrogenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C=O)ccc1N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5083538
- Molecule type: Unknown
- Molecular weight: 205.26
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.11
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4860; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: COc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4846491
- Molecule type: Unknown
- Molecular weight: 392.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.94
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV2 by plaque reduction assay
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=S)N/N=C1\C(=O)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1762600
- Molecule type: Small molecule
- Molecular weight: 276.37
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 56.73
- LogP: 1.56
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1540; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccccc2/C1=N/NC(=S)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1762602
- Molecule type: Small molecule
- Molecular weight: 288.38
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 56.73
- LogP: 1.7
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 429 (Primary screen preceding this dose response confirmation assay.)]
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
- Properties:
- ChEMBL ID: CHEMBL1530090
- Molecule type: Small molecule
- Molecular weight: 395.77
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.06
- LogP: 1.96
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.82

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation >; value 50000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1cccc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL1396145
- Molecule type: Small molecule
- Molecular weight: 159.19
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.25
- LogP: 2.13
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: activity
- Assay description: Drug metabolism in rat liver microsomes assessed as NADPH-dependent active metabolite glutathione adducts 4 formation at 20 uM after 30 mins by LC-MS/MS analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1
- Properties:
- ChEMBL ID: CHEMBL2042273
- Preferred name: SUMECIGREL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 379.87
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.84
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## 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 Drug metabolism; comment Active

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
- Properties:
- ChEMBL ID: CHEMBL1771
- Preferred name: CLOPIDOGREL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 321.83
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.54
- LogP: 3.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: D-247MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1
- Properties:
- ChEMBL ID: CHEMBL2041933
- Preferred name: AZD-7762
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 362.43
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 96.25
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2737.56; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1
- Properties:
- ChEMBL ID: CHEMBL3349342
- Molecule type: Small molecule
- Molecular weight: 572.34
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.89
- LogP: 3.48
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild-type HIV1 pNL4-3 infected in human MT4 cells after 5 days by MTT assay in presence of 50% human serum
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C)n2)C1=O)C(C)(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL443621
- Molecule type: Small molecule
- Molecular weight: 820.05
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 166.09
- LogP: 6.08
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccnc3ccccc23)C1=O)C(C)(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL500987
- Molecule type: Small molecule
- Molecular weight: 856.08
- Heavy atoms: 63
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 166.09
- LogP: 6.93
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEY cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEY
- Target name: HEY
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CC(=O)N(c1cccc(C(F)(F)F)c1)C(C(=O)NC1CCCC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1766688
- Molecule type: Small molecule
- Molecular weight: 432.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: C#CC(=O)N(c1ccccc1F)C(C(=O)NC1CCCCC1)c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL1766695
- Molecule type: Small molecule
- Molecular weight: 396.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 4.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5422515
- Molecular weight: 316.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 55.02
- LogP: 3.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 105; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: N#CC(C#N)=Cc1ccc2ccn(Cc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5413730
- Molecular weight: 283.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 52.51
- LogP: 4.12
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3905695
- Molecule type: Small molecule
- Molecular weight: 378.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 4.13
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 760; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)NCCC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3818992
- Molecule type: Small molecule
- Molecular weight: 380.49
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 72.8
- LogP: 3.53
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at ER in human MCF7:WS8 cells assessed as increase in pS2 gene expression at 10'-6 M after 48 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=C(c3ccccc3)CCCc3cc(O)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3290284
- Molecule type: Small molecule
- Molecular weight: 342.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 5.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.66

## 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: CCOc1ccc(C2=C(c3ccccc3)CCCc3cc(O)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL3290282
- Molecule type: Small molecule
- Molecular weight: 356.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 6.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PDSP Secondary Binding target: DRD5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
- Assay organism: Homo sapiens
- Target name: D(1B) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL267777
- Preferred name: RITANSERIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 477.58
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 37.61
- LogP: 5.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 493.01; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL2105760
- Preferred name: BREXPIPRAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 433.58
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.57
- LogP: 4.72
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.46
## 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 4 days by CCK8 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: CC(C)(Nc1ccc(Cl)c(C(=O)NOCc2ccccc2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
- Properties:
- ChEMBL ID: CHEMBL3717019
- Molecule type: Small molecule
- Molecular weight: 603.03
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 121.03
- LogP: 6.54
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CC(C)(Nc1cccc(S(N)(=O)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
- Properties:
- ChEMBL ID: CHEMBL3717691
- Molecule type: Small molecule
- Molecular weight: 498.51
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 142.86
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c1CC[C@H](CN1CCC(c3c(Cl)cccc3Cl)CC1)C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL559569
- Molecule type: Small molecule
- Molecular weight: 418.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 6.17
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 58; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: CCn1c(=O)n([C@@H]2CCN(C3CCCCCCC3)C[C@H]2CO)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4468676
- Molecule type: Unknown
- Molecular weight: 385.55
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.4
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT 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: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@H]5CCCN(C(=O)CO)C5)c4n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4797395
- Molecule type: Unknown
- Molecular weight: 559.65
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 114.68
- LogP: 3.36
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.08