jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mnk2 (unknown origin) pre-incubated for 10 mins before eIF4E peptide substrate addition by ADP-Glo kinase assay
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
- Properties:
- ChEMBL ID: CHEMBL3417203
- Molecule type: Small molecule
- Molecular weight: 387.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.14
- LogP: 2.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3170; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C
- Properties:
- ChEMBL ID: CHEMBL3417201
- Molecule type: Small molecule
- Molecular weight: 343.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.91
- LogP: 2.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Mycobacterium tuberculosis InhA at 50 uM using DDCoA as substrate relative to control
- Assay organism: Mycobacterium tuberculosis
- Target name: Enoyl-[acyl-carrier-protein] reductase [NADH]
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4cccc(Cl)c4)cs3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4563041
- Molecule type: Unknown
- Molecular weight: 416.94
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.21
- LogP: 6.55
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1c2ccccc2c2cc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)ccc21
- Properties:
- ChEMBL ID: CHEMBL4518648
- Molecule type: Unknown
- Molecular weight: 468.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.24
- LogP: 6.76
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Sodium/glucose cotransporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](c2cn(Cc3ccc4ccccc4c3)c3ccccc23)OC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2064096
- Molecule type: Small molecule
- Molecular weight: 389.45
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.85
- LogP: 3
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4962; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: Cc1cccc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cn(Cc3ccc(C4CC4)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL2064101
- Molecule type: Small molecule
- Molecular weight: 393.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.85
- LogP: 3.03
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Vibrio anguillarum by well diffusion method
- Assay organism: Vibrio anguillarum
- Target name: Vibrio anguillarum
- Target type: ORGANISM
- Target organism: Vibrio anguillarum

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL3286772
- Molecule type: Small molecule
- Molecular weight: 717.91
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 145.43
- LogP: 2.98
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.42

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL2407687
- Molecule type: Small molecule
- Molecular weight: 591.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 145.43
- LogP: 1.09
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of glutamine synthase expression in human MG63 cells after overnight incubation by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: MG-63
- Target name: MG-63
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4296682
- Molecule type: Small molecule
- Molecular weight: 531.61
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.31
- LogP: 5.73
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 207; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
- Properties:
- ChEMBL ID: CHEMBL1911272
- Molecule type: Small molecule
- Molecular weight: 517.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.31
- LogP: 5.34
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Septoria nodorum sub-mitochondrial membrane SQR assessed as ubiquinol-dependent reduction of DCIP after 10 mins by spectrophotometry
- Assay organism: Parastagonospora nodorum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1[nH]cc(C(=O)c2ccc(-c3ccccc3)cc2)c(=O)c1OC
- Properties:
- ChEMBL ID: CHEMBL1088147
- Molecule type: Small molecule
- Molecular weight: 335.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.39
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.73

## 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 2750; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: COc1[nH]cc(C(=O)c2ccc3ccccc3c2)c(=O)c1OC
- Properties:
- ChEMBL ID: CHEMBL1088148
- Molecule type: Small molecule
- Molecular weight: 309.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.39
- LogP: 2.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BLK (unknown origin) by Z'LYTE assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Blk
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL5271284
- Molecular weight: 454.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 4.53
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC[C@H](n2nc(-c3c(C)cc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL5278149
- Molecular weight: 468.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 4.83
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pig tubulin polymerization determined after 45 mins at 37 degC by turbidimetric analysis
- Assay organism: Sus scrofa
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)N2c3ccccc3Sc3ccccc32)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1801812
- Molecule type: Small molecule
- Molecular weight: 393.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48
- LogP: 5.16
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4960; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)N2c3ccccc3Sc3ccc(OC)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1801820
- Molecule type: Small molecule
- Molecular weight: 363.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 5.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ratio
- Label type: binary
- Binary semantics: activity
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCC1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O
- Properties:
- ChEMBL ID: CHEMBL288573
- Molecule type: Small molecule
- Molecular weight: 397.27
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 113.32
- LogP: 0.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- 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 Ratio; comment Not Active

## Query Molecule B
- Canonical SMILES: NCCCCC1NC(=O)CNC(=O)c2cc(CBr)ccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL288018
- Molecule type: Small molecule
- Molecular weight: 397.27
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 113.32
- LogP: 0.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GST-tagged-PDK1 expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 3-phosphoinositide-dependent protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](N)COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1
- Properties:
- ChEMBL ID: CHEMBL1094320
- Molecule type: Small molecule
- Molecular weight: 419.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 118.4
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5ccc(F)cc5)c4)cc3c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL1095622
- Molecule type: Small molecule
- Molecular weight: 499.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 118.4
- LogP: 4.53
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Uncharacterized protein
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL1029
- Preferred name: MIGLUSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 219.28
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.16
- LogP: -1.45
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36000; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: OCC1(CO)CO/C(=N\c2ccc(F)c(Cl)c2)N1
- Properties:
- ChEMBL ID: CHEMBL2270665
- Molecule type: Small molecule
- Molecular weight: 274.68
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.08
- LogP: 0.81
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of TNFalpha production in human PBMC at 25 to 100 uM after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
- Properties:
- ChEMBL ID: CHEMBL71263
- Preferred name: VADIMEZAN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 282.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.51
- LogP: 3.19
- Rotatable bonds: 2
- 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: 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: COc1ccc(-c2oc3c(CC(=O)O)c(OC)ccc3c(=O)c2-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3114134
- Molecule type: Small molecule
- Molecular weight: 434.42
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.97
- LogP: 4.91
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli MurD assessed as blockade of addition of D-[14C]Glu to UDP-MurNAc-L-Ala
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc2c(cc1S(=O)(=O)O)C1C(C3C2C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL401844
- Molecule type: Small molecule
- Molecular weight: 797.79
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 91.67
- LogP: 8.74
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.23

## 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: O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21
- Properties:
- ChEMBL ID: CHEMBL516616
- Molecule type: Small molecule
- Molecular weight: 649.91
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.99
- LogP: 7.13
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity of compound against human MCF-7-MDR (breast) cancer cell line after 72 hr of drug exposure
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR-RES
- Target name: NCI/ADR-RES
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 299; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL126678
- Molecule type: Small molecule
- Molecular weight: 841.95
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 230.52
- LogP: 3.81
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells assessed as cell viability at 20 ug/ml 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: CO[C@H]1C[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]2(C)CC[C@@]3(O)C(=C12)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)CC[C@@]13C
- Properties:
- ChEMBL ID: CHEMBL5438632
- Molecular weight: 1143.33
- Heavy atoms: 80
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 22
- TPSA: 360.64
- LogP: -1.13
- Rotatable bonds: 17
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.05

## 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: CO[C@@H]1C[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]2(C)CC[C@@]3(O)C(=C12)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)CC[C@@]13C
- Properties:
- ChEMBL ID: CHEMBL5405824
- Molecular weight: 1143.33
- Heavy atoms: 80
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 22
- TPSA: 360.64
- LogP: -1.13
- Rotatable bonds: 17
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0