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 after 24 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=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL16901
- Preferred name: HONOKIOL
- Molecule type: Small molecule
- Molecular weight: 266.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## 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 34100; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: C=CCc1ccc(O)c(-c2cc(C=O)c(O)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL570770
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Streptococcus pyogenes Group A Cruz by tube dilution method
- Assay organism: Streptococcus pyogenes
- Target name: Streptococcus pyogenes
- Target type: ORGANISM
- Target organism: Streptococcus pyogenes

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(/C=N\OC)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3245232
- Molecule type: Small molecule
- Molecular weight: 475.54
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 209.29
- LogP: -3.18
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.14

## 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: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3245230
- Molecule type: Small molecule
- Molecular weight: 462.55
- Heavy atoms: 32
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 225.75
- LogP: -4.35
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DGAT1 (unknown origin) by HTS assay
- Assay organism: Homo sapiens
- Target name: Diacylglycerol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1OC2(CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4087759
- Molecule type: Small molecule
- Molecular weight: 430.9
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.11
- LogP: 4.94
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4067662
- Molecule type: Small molecule
- Molecular weight: 527.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.19
- LogP: 4.96
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DYRK4 (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL5574295
- Molecular weight: 395.47
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.72
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 401.3; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against multidrug-resistant human ACHN cells after 72 hrs by fluorometric microculture cytotoxicity assay
- Assay organism: Homo sapiens
- Assay cell type: ACHN
- Target name: ACHN
- 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 = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31500; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL482024
- Molecule type: Small molecule
- Molecular weight: 458.09
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.61
- LogP: 2.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: Melatonin receptor type 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)NCC1Cc2ccccc2Cc2ccc(OC)cc21
- Properties:
- ChEMBL ID: CHEMBL189414
- Molecule type: Small molecule
- Molecular weight: 309.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.94

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.16; units nM; pChEMBL 9.79

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)C(CCNC(C)=O)Cc1ccccc1C2
- Properties:
- ChEMBL ID: CHEMBL187160
- Molecule type: Small molecule
- Molecular weight: 309.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
- Assay organism: Homo sapiens
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OC/C=C/c1ccc(OC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4554494
- Molecule type: Unknown
- Molecular weight: 561.69
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.12
- LogP: 8.34
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1974; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCC1OCCO1
- Properties:
- ChEMBL ID: CHEMBL4525061
- Molecule type: Unknown
- Molecular weight: 447.62
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 66.35
- LogP: 5.1
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HaCaT cells at 5 to 20 uM after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: HaCaT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3289463
- Molecule type: Small molecule
- Molecular weight: 506.72
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 4.23
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.33

## 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)OC(C)(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3289464
- Molecule type: Small molecule
- Molecular weight: 508.74
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 4.46
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against amyloid beta (1 to 42)-induced cytotoxicity in rat PC12 cells at 0.01 to 100 uM pretreated for 24 hrs followed by addition of 25 uM amyloid beta (1 to 42) by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOC(OCC)c1ccc(/C=C2\CCC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3289924
- Molecule type: Small molecule
- Molecular weight: 478.63
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 7.05
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.24

## 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: CCOC(OCC)c1ccc(/C=C2\COC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3289925
- Molecule type: Small molecule
- Molecular weight: 480.6
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 5.9
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CK1 epsilon (unknown origin)
- Assay organism: Homo sapiens
- Target name: Casein kinase I isoform epsilon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
- Properties:
- ChEMBL ID: CHEMBL5095777
- Molecule type: Unknown
- Molecular weight: 364.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.51
- LogP: 3.33
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
- Properties:
- ChEMBL ID: CHEMBL5081774
- Molecule type: Unknown
- Molecular weight: 370.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.51
- LogP: 3.33
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells assessed as decrease in cell viability treated every 24 hrs measured after 72 hrs by alamar blue 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: Oc1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL14126
- Preferred name: BETANAPHTHOL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 144.17
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.55
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## 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: NCc1ccc(OC(=O)Oc2ccc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4435850
- Molecule type: Unknown
- Molecular weight: 293.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.55
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity against CF1 albino mouse seizure model assessed as protection at 100 mg/kg, ip after 0.25 hrs by 6 Hz psychomotor seizure test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(C)C)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL29411
- Preferred name: THYMOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 150.22
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.82
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## 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: Cc1ccc(C(C)C)cc1O
- Properties:
- ChEMBL ID: CHEMBL281202
- Preferred name: CARVACROL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 150.22
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.82
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of apoptosis in human lymphocytes at 10 uM after 24 hrs by Annexin V-FITC/propidium iodide-staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: Lymphocyte
- Target name: Lymphocyte
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](N)CSCc1cc(B(O)O)ccc1N(CCCl)CCCl
- Properties:
- ChEMBL ID: CHEMBL4443379
- Molecule type: Unknown
- Molecular weight: 409.14
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.02
- LogP: 0.38
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.28

## 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: COc1cc(N(CCCl)CCCl)ccc1B1OC(C)(C)C(C)(C)O1
- Properties:
- ChEMBL ID: CHEMBL4467823
- Molecule type: Unknown
- Molecular weight: 374.12
- Heavy atoms: 24
- Hydrogen bond acceptors: 4
- TPSA: 30.93
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PCS-800-011 cells
- Assay organism: Homo sapiens
- Assay cell type: PCS-800-011
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1N=C(NN2Cc3ccccc3N=C2c2ccccc2)S/C1=C/c1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4877452
- Molecule type: Unknown
- Molecular weight: 442.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.52
- LogP: 4.17
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17280; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C2/SC(NN3Cc4ccccc4N=C3c3ccccc3)=NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4849859
- Molecule type: Unknown
- Molecular weight: 440.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.29
- LogP: 4.76
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human CMV T2291 in HFF cells by PRA
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HFF
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1.O.O
- Properties:
- ChEMBL ID: CHEMBL5314375
- Preferred name: CIDOFOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.22
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 210.9
- LogP: -3.31
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.39