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: Antiviral activity against Sindbis virus infected in african green monkey Vero cells at subtoxic concentration
- Assay organism: Sindbis virus
- Assay cell type: Vero
- Target name: Sindbis virus
- Target type: ORGANISM
- Target organism: Sindbis virus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/N=N/c2c(O)cc(O)c3c(O)c4c(cc23)C[C@@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)[C@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]5C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O5)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C4=O)cc1
- Properties:
- ChEMBL ID: CHEMBL576382
- Molecule type: Small molecule
- Molecular weight: 1015.07
- Heavy atoms: 72
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 22
- TPSA: 320.84
- LogP: 3.66
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.07

## 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](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3c(/N=N/c4ccccc4)c(O)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL564946
- Molecule type: Small molecule
- Molecular weight: 985.05
- Heavy atoms: 70
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 21
- TPSA: 311.61
- LogP: 3.65
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ABCB1 in human K562/A02 cells assessed as increase in intracellular Rh123 accumulation at 5 uM up to 90 mins by flow cytometry
- Assay organism: Homo sapiens
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL3186534
- Preferred name: RIVOCERANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 397.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.7
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccnc3NCc3ccncc3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4097071
- Molecule type: Small molecule
- Molecular weight: 523.64
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.96
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human alphaV-beta3 integrin using SPAV3 assay
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)ccc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCC2
- Properties:
- ChEMBL ID: CHEMBL54063
- Molecule type: Small molecule
- Molecular weight: 543.62
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 134.58
- LogP: 3.36
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: C#C[C@H](CC(=O)O)NC(=O)Cn1c(C2CC2)ccc(NCc2ccc3c(n2)NCCC3)c1=O
- Properties:
- ChEMBL ID: CHEMBL50739
- Molecule type: Small molecule
- Molecular weight: 449.51
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 125.35
- LogP: 1.68
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 8His-tagged AEP (V18 to Y433 residues) using Z-Ala-Ala-Asn-Rhl 10-(D-Pro) as substrate incubated for 30 mins followed by substrate addition by fluorescence based microplate reader analysis
- Assay organism: Homo sapiens
- Target name: Legumain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)CN(NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1)C(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL5412556
- Molecular weight: 490.87
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 122.04
- LogP: 1.19
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: C#Cc1ccc(C2(C(=O)N3CCC[C@H]3C(=O)NN(CC(N)=O)C(=O)CF)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5436295
- Molecular weight: 414.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 112.81
- LogP: 0.01
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at VHL/ERalpha in ER-positive human tamoxifen-resistant LCC2 cells assessed as induction of ERalpha degradation at 2 uM incubated for 12 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: tamoxifen-resistant LCC2 cell
- Target name: von Hippel-Lindau disease tumor suppressor/Estrogen receptor
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1ccc(OCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5402062
- Molecular weight: 1020.28
- Heavy atoms: 72
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 207.93
- LogP: 8.15
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## 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: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5398397
- Molecular weight: 1060.23
- Heavy atoms: 74
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 207.93
- LogP: 8.13
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Receptor Assay: Engagement of the LPA1 receptor by its ligand, oleoyl-L-Î±-lysophosphatidic acid (LPA), leads to the release of intracellular stores of calcium into the cytoplasm mediated through a Gq-driven increase in inositol triphosphate (IP3) levels. Gq is a heterotrimeric G protein subunit that activates phospholipase C. The ability of test compounds to prevent LPA-driven intracellular release of stored calcium from RH7777 cells expressing human LPA1 receptors was assayed by stimulating the cells with LPA in the presence of various test compounds to measure the test compounds' antagonism, i.e. activity in vitro.Â Approximately 10,000 cells in normal culture medium (Dulbecco's Modified Eagle Media, 10% Foetal Calf Serum) were dispensed per assay well in a black clear bottom collagen coated 384 well plate (Beckton Dickinson). Cells were allowed to settle for thirty minutes at room temperature before being incubated overnight at 37° C., 5% CO2. Sixteen to twenty hours after dispensing, the cells were loaded with a calcium-sensitive fluorescent dye by replacing the culture medium with assay buffer (1x Hanks buffered saline, 25 mM HEPES, 0.1% w/v fatty acid free BSA (bovine serum albumin), pH7.4) containing 1.25 mM probenecid and 1x Calcium 5 Reagent (Molecular Devices). Cells were incubated at 37° C. for one hour to allow for dye uptake.
- Assay cell type: RH7777
- Target name: Lysophosphatidic acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(CN(CCCc2cccc(F)c2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3943133
- Molecule type: Small molecule
- Molecular weight: 501.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 6.73
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.4; units nM; pChEMBL 9.4; comment 438749

## Query Molecule B
- Canonical SMILES: COc1ccccc1Oc1ccc(C(=O)N(CCCc2cccc(F)c2)Cc2ccc(C(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3966526
- Molecule type: Small molecule
- Molecular weight: 513.57
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.07
- LogP: 6.6
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Somatostatin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5286879
- Molecular weight: 452.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.17
- LogP: 5.52
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## 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 EC50; relation =; value 0.17; units nM; pChEMBL 9.77
- type EC50; relation =; value 0.16; units nM; pChEMBL 9.8

## Query Molecule B
- Canonical SMILES: NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccccc4O)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5279790
- Molecular weight: 431.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.38
- LogP: 5.48
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Norovirus GT1 infected in human HG23 cells
- Assay organism: Norovirus
- Target name: Norovirus
- Target type: ORGANISM
- Target organism: Norovirus

## Reference Molecule A
- Canonical SMILES: Nc1nccc2c1ncn2C1=CC[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4449833
- Molecule type: Unknown
- Molecular weight: 232.24
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.19
- LogP: -0.02
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ncc(Br)c2c1ncn2C1=CC[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4528226
- Molecule type: Unknown
- Molecular weight: 311.14
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.19
- LogP: 0.74
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Caov3 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Caov-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(CCN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1)OCC
- Properties:
- ChEMBL ID: CHEMBL521376
- Molecule type: Small molecule
- Molecular weight: 475.47
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 5.58
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10040; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL348877
- Molecule type: Small molecule
- Molecular weight: 365.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 115.38
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in wild type C57BL6 mouse brain at 370 KBq/100 ul after 1 hr by autoradiographic analysis
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Brain
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNc1ccc(-c2nc3cc(OCCOCCOCC[18F])ccc3o2)cn1
- Properties:
- ChEMBL ID: CHEMBL2179563
- Molecule type: Small molecule
- Molecular weight: 374.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 78.64
- LogP: 3.31
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.52

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CNc1ccc(-c2nc3ccc(OCC[18F])cc3s2)cn1
- Properties:
- ChEMBL ID: CHEMBL2179569
- Molecule type: Small molecule
- Molecular weight: 302.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.04
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ALK1/2 in HEK293T cells assessed as inhibition of GDF5-induced SMAD2/3 phosphorylation at 0.05 to 1 uM pretreated for 30 mins followed by GDF5 addition for 60 mins by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: ALK1/2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL5083143
- Molecule type: Unknown
- Molecular weight: 406.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.19
- LogP: 5.12
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.45

## 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: COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4548795
- Molecule type: Unknown
- Molecular weight: 462.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.69
- LogP: 4.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Cellular uptake in mouse DA-3 cell mitochondria at 10 uM after 30 mins by mitotracker red staining-based confocal microscopic analysis
- Assay organism: Mus musculus
- Assay cell type: DA-3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL1117
- Preferred name: IDARUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 497.5
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 176.61
- LogP: 1.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.33

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@H](N)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2022407
- Molecule type: Small molecule
- Molecular weight: 399.4
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.31
- LogP: 1.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against simian immunodeficiency virus 69R infected in phytohemagglutininin and interleukin-2-stimulated PBMC assessed as inhibition of viral Reverse transcriptase by [3H]TTP incorporation assay
- Assay organism: Simian immunodeficiency virus
- Target name: Simian immunodeficiency virus
- Target type: ORGANISM
- Target organism: Simian immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
- Properties:
- ChEMBL ID: CHEMBL331237
- Preferred name: TRICIRIBINE
- Molecule type: Small molecule
- Molecular weight: 320.31
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.25
- LogP: -1.89
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: 518A2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL230006
- Preferred name: ENOXOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 470.69
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 6.41
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83920; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL1271536
- Molecule type: Small molecule
- Molecular weight: 498.75
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 6.89
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.6