jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell viability incubated for 48 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: COc1ccc(C(=O)c2c(N)nn3c(NC(C)(C)CC(C)(C)C)nc4ccccc4c23)cc1
- Properties:
- ChEMBL ID: CHEMBL5619554
- Molecular weight: 445.57
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.54
- LogP: 5.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1740; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: CC(C)(C)CC(C)(C)Nc1nc2ccccc2c2c(C(=O)c3ccc(F)cc3)c(N)nn12
- Properties:
- ChEMBL ID: CHEMBL5619771
- Molecular weight: 433.53
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.31
- LogP: 5.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasorelaxant activity in Sprague-Dawley rat thoracic aorta with intact endothelium assessed as inhibition of Ca2+-induced contraction after 20 mins
- Assay organism: Rattus norvegicus
- Assay tissue: Thoracic aorta
- Target name: Thoracic aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL272682
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11748.98; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL122701
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length mouse carbonic anhydrase 13 preincubated for 15 mins by CO2 hydration stopped-flow assay
- Assay organism: Mus musculus
- Target name: Carbonic anhydrase 13
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2nc(S(N)(=O)=O)sc2c1
- Properties:
- ChEMBL ID: CHEMBL18
- Preferred name: ETHOXZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 258.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.28
- LogP: 1.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
- Properties:
- ChEMBL ID: CHEMBL220492
- Preferred name: TOPIRAMATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 339.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 115.54
- LogP: -0.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of phospholipase A2/C in human OC2 cells assessed as increase in intracellular calcium level at 1 uM
- Assay organism: Homo sapiens
- Assay cell type: OC2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL193
- Preferred name: NIFEDIPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 346.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.77
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## 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([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL23
- Preferred name: DILTIAZEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha-mediated AKT phosphorylation at S473 by cell based assay
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2017648
- Molecule type: Small molecule
- Molecular weight: 371.85
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.83
- LogP: 3.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: N#Cc1c(N2CCOCC2)sc(C(N)=O)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2017647
- Molecule type: Small molecule
- Molecular weight: 347.83
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.35
- LogP: 2.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at PR by fluorescence binding assay
- Assay organism: Homo sapiens
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1276308
- Preferred name: MIFEPRISTONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 429.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.64

## 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 Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(Cl)s1)N1CCCCC(c2ccc(Cl)c(Cl)c2)=N1
- Properties:
- ChEMBL ID: CHEMBL380094
- Molecule type: Small molecule
- Molecular weight: 423.77
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.74
- LogP: 5.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW480 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NCc3ccc(Cl)cc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1668229
- Molecule type: Small molecule
- Molecular weight: 498.03
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.32
- LogP: 5.62
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: O=C(CSc1nc2ccc(NC(=O)CCl)cc2s1)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1668233
- Molecule type: Small molecule
- Molecular weight: 405.93
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.09
- LogP: 3.88
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Selectivity index, ratio of IC50 for human THP1 cells to IC50 for Plasmodium falciparum
- Assay cell type: THP-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)OC(=O)C(=CNc2ccc3c(c2)OCCO3)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL1079864
- Molecule type: Small molecule
- Molecular weight: 305.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.09
- LogP: 1.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)OC(=O)C(=CNc2ccc3cn[nH]c3c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL1081141
- Molecule type: Small molecule
- Molecular weight: 287.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.31
- LogP: 1.69
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human aromatase extracted from placental microsomes in presence of androstenedione
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CO3)[C@@H]1CCC2=O
- Properties:
- ChEMBL ID: CHEMBL3753593
- Molecule type: Small molecule
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.67
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.7

## 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 Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1CC2
- Properties:
- ChEMBL ID: CHEMBL3752359
- Molecule type: Small molecule
- Molecular weight: 270.42
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 4.68
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat assessed as rat death at 2 mg/kg
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: OCCOCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
- Properties:
- ChEMBL ID: CHEMBL5091825
- Molecule type: Unknown
- Molecular weight: 485.27
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 155.74
- LogP: 1.43
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.11

## 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: CC(O)c1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
- Properties:
- ChEMBL ID: CHEMBL5085580
- Molecule type: Unknown
- Molecular weight: 455.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 146.51
- LogP: 1.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of Thromboxane B2 (TXB2) production in glycogen-induced peritoneal cells of rat
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC1=C(C)C(=O)C(/C=C(\CCCCc2cccnc2)C(=O)O)=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL106303
- Molecule type: Small molecule
- Molecular weight: 369.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.56
- LogP: 3.19
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL105918
- Molecule type: Small molecule
- Molecular weight: 383.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.56
- LogP: 3.58
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL2204363
- Molecule type: Small molecule
- Molecular weight: 355.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 15.27
- LogP: 4.63
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2204359
- Molecule type: Small molecule
- Molecular weight: 375.75
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 15.27
- LogP: 4.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human THP1 cells at 1 uM after 72 hrs by Annexin V-propidium iodide staining based flow cytometry
- 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: CN1CCC(Oc2ccc(OCc3cccc(NC(=O)c4cc5sccc5n4C)c3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4090002
- Molecule type: Small molecule
- Molecular weight: 475.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.73
- LogP: 5.54
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## 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: Cn1c(C(=O)Nc2cccc(COc3ccc(OC4CCNCC4)cc3)c2)cc2sccc21
- Properties:
- ChEMBL ID: CHEMBL4083038
- Molecule type: Small molecule
- Molecular weight: 461.59
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 64.52
- LogP: 5.2
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction cell viability at 10 uM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H]2COc3c4c(cc(O)c3C2=O)OC(C)(C)C=C4)cc1
- Properties:
- ChEMBL ID: CHEMBL5399773
- Molecular weight: 366.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.89

## 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: COc1ccc(C[C@H]2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)cc1
- Properties:
- ChEMBL ID: CHEMBL5413728
- Molecular weight: 366.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against MOLT3 Leukemia cells after 72 hrs of treatment
- Assay organism: Homo sapiens
- Assay cell type: MOLT-3
- Target name: MOLT-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1C[C@H](c2ccc3ccc4cccc5ccc2c3c45)N(Cc2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL201586
- Molecule type: Small molecule
- Molecular weight: 393.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.82
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 67000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: CN1O[C@H](CO)C[C@@H]1c1ccc2ccc3cccc4ccc1c2c34
- Properties:
- ChEMBL ID: CHEMBL199589
- Molecule type: Small molecule
- Molecular weight: 317.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.17