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: Avoiding pressure on limbs in mice at low dose with Hypervitaminosis; 0/16
- Assay organism: Mus musculus
- Assay tissue: Limb
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCO2)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL35136
- Molecule type: Small molecule
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.74
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## 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=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCS2)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL34292
- Molecule type: Small molecule
- Molecular weight: 328.48
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A375 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)c6ccccc6C(F)(F)F)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4434649
- Molecule type: Unknown
- Molecular weight: 644.82
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 8.95
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43580; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)c6cc(F)c(F)c(F)c6F)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4444328
- Molecule type: Unknown
- Molecular weight: 648.78
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 8.48
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of CYP2D6 (unknown origin) using dextromethorphan substrate
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3
- Properties:
- ChEMBL ID: CHEMBL486179
- Preferred name: PROTOPINE
- Molecule type: Small molecule
- Molecular weight: 353.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.23
- LogP: 2.56
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
- Properties:
- ChEMBL ID: CHEMBL520043
- Preferred name: ALLOCRYPTOPINE
- Molecule type: Small molecule
- Molecular weight: 369.42
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.23
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of PKC-beta1 translocation from cytosol to plasma membrane in human platelet at 0.1 uM measured after 1 min by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1863513
- Preferred name: INGENOL MEBUTATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 430.54
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 2.33
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.36

## 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: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL279115
- Preferred name: PHORBOL MYRISTATE ACETATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 616.84
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 5.75
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aurora kinase B in human HCT116 cells assessed as induction of 8N polyploidy
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(F)(F)C5)C4)cc3)nn3cccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL2163404
- Molecule type: Small molecule
- Molecular weight: 581.65
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123.55
- LogP: 3.78
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.29

## 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 EC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC5CCCC5)C4)cc3)nn3cccc23)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL2163394
- Molecule type: Small molecule
- Molecular weight: 559.7
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 132.34
- LogP: 3.97
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human DNA topoisomerase 2 at 100 uM
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/C(=O)C1=C(OC)OC(C)(/C=C/C=C/C(C)O)C1=O
- Properties:
- ChEMBL ID: CHEMBL457041
- Preferred name: PENICILLIOL A
- Molecule type: Small molecule
- Molecular weight: 292.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 1.84
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## 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: COC1=C(C(=O)CC(C)O)C(=O)C(C)(/C=C/C=C/C(C)O)O1
- Properties:
- ChEMBL ID: CHEMBL513800
- Preferred name: PENICILLIOL B
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 1.04
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity at alpha7 nAChR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL497939
- Preferred name: CYTISINICLINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 190.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 34.03
- LogP: 0.55
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5890; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: Clc1cncc(N2CCCNCC2)c1
- Properties:
- ChEMBL ID: CHEMBL3341967
- Molecule type: Small molecule
- Molecular weight: 211.7
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PDE Enzyme Assays Using [3H]cAMP as Substrate: The following phosphodiesterase activities are measured using [3H]cAMP as reaction substrate: human PDE3A (catalytic domain) and human PDE4D. Both enzymes are cloned and purified following standard procedures. The assay buffer is prepared to give a final concentration in the assay of 50 mM Tris-HCl, 8.3 mM MgCl2, 1.7 mM ethylenediaminetetraacetic acid (EDTA) and 0.1% Bovine serum albumin at pH 7.5. Final enzyme concentrations are 0.01 and 0.02 nM for PDE3A and PDE4D, respectively. Reactions are started by addition of the substrate, [3H]cAMP, to give a final concentration of 47 nM.
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1c(=O)c2nnc(C3(C4CC4)CC3)n2c2ncc(CC)cc21
- Properties:
- ChEMBL ID: CHEMBL6042932
- Molecular weight: 351.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.08
- LogP: 3.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 675; units nM; pChEMBL 6.17; comment 1116720

## Query Molecule B
- Canonical SMILES: CCCCn1c(=O)c2nnc(C3(C4CC4)CC3)n2c2nc(C)ccc21
- Properties:
- ChEMBL ID: CHEMBL5908735
- Molecular weight: 337.43
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.08
- LogP: 2.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Cy5-labeled lenalidomide from N-terminal His-Avi-tagged full-length CRBN (1 to 442 residues)/DDB1 (1 to 1140 residues) (unknown origin) expressed in Tni(Hi5) insect cells measured after 40 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Hi-5
- Target name: Protein cereblon/DNA damage-binding protein 1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5439152
- Molecular weight: 753.33
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 141.89
- LogP: 4.95
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53.8; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCN1CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5422157
- Molecular weight: 809.44
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 141.89
- LogP: 6.51
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)/C=C1/Nc2ccccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL5201575
- Molecular weight: 290.32
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22570; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1)c1nc2ccccc2n(-c2ccc(F)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5207345
- Molecular weight: 535.54
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.21
- LogP: 5.31
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4245727
- Molecule type: Small molecule
- Molecular weight: 464.53
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.89
- LogP: 1.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCC(F)(F)CC4)cc3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4288997
- Molecule type: Small molecule
- Molecular weight: 470.52
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.59
- LogP: 3.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL157301
- Molecule type: Small molecule
- Molecular weight: 312.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.6; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: C[C@H]1C2Cc3ccc(C(=O)N(C)C)cc3[C@@]1(C)CCN2CC1CC1
- Properties:
- ChEMBL ID: CHEMBL346813
- Molecule type: Small molecule
- Molecular weight: 326.48
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.32
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibitory concentration of compound was measured against murine leukemia cell line (P388)
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(O)c(O)c1ncccc21
- Properties:
- ChEMBL ID: CHEMBL65716
- Molecule type: Small molecule
- Molecular weight: 291.26
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.49
- LogP: 2.42
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6900; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CC1OC(Oc2c(O)c3c(c4cccnc24)C(=O)c2ccccc2C3=O)C(F)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL64993
- Molecule type: Small molecule
- Molecular weight: 439.4
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 126.18
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(/C=C/C(=O)c2c(OC)cccc2OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL260216
- Molecule type: Small molecule
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 3.63
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(/C=C/C(=O)c2c(OC)cc(OC)cc2OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL429864
- Molecule type: Small molecule
- Molecular weight: 388.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 72.45
- LogP: 3.63
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against African green monkey VeroE6T cells assessed as reduction in cell viability after 2 to 3 days by MTT assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero C1008
- Target name: Vero C1008
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: CCCCCC/[N+]([O-])=N/[C@H](C)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5205569
- Molecular weight: 202.3
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.66
- LogP: 2.3
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## 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: CCCC/C=C/[N+]([O-])=N/[C@H](C)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5182645
- Molecular weight: 200.28
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.66
- LogP: 2.42
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0