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: In vitro inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 using rat brain membranes
- Assay organism: Rattus norvegicus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)C[C@@H]2COCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL357746
- Molecule type: Small molecule
- Molecular weight: 534.74
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.94
- LogP: 7.18
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(C(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL151341
- Molecule type: Small molecule
- Molecular weight: 413.61
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 6.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2cc(C(=O)c3ccccc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL202246
- Molecule type: Small molecule
- Molecular weight: 521.61
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 6.91
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4486; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: O=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL201581
- Molecule type: Small molecule
- Molecular weight: 447.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.76
- LogP: 4.94
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 infected in red blood cells after 72 hrs by Malstat reagent based LDH assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2CCOCC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccc3c(c2)OCO3)n1
- Properties:
- ChEMBL ID: CHEMBL4085851
- Molecule type: Small molecule
- Molecular weight: 547.06
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 84.87
- LogP: 5.06
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: Cc1cc(Cl)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccc3c(c2)OCO3)n1
- Properties:
- ChEMBL ID: CHEMBL4083454
- Molecule type: Small molecule
- Molecular weight: 496.4
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 72.4
- LogP: 5.88
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human MAP2K5 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Dual specificity mitogen-activated protein kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 1.01; units nM; pChEMBL 8.99

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as reduction in metabolic activity at 50 to 100 uM incubated for 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnc3c4ncccc4nn3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4757484
- Molecule type: Unknown
- Molecular weight: 276.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.31
- LogP: 2.95
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnc3c4c(Cl)cccc4nn3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4779904
- Molecule type: Unknown
- Molecular weight: 309.76
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.42
- LogP: 4.21
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Z-018 corresponding to pig gut metagenome with ENA study accession number: PRJEB37062 and ENA sample accession number: ERS12561817 for biotransformation under anaerobic condition. The drug concentrations were measured over 9 timepoints collected between 0 and 24 hours of incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: pig gut metagenome
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1407943
- Preferred name: CLEMIZOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 325.84
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 21.06
- LogP: 4.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolized label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound metabolized; comment Biotransformation Occurred For Drug Clemizole, Within Community, Z-018, Surpassing Drug Threshold Of 0.26 log2 fold change And Decreasing Over Time With A Biotransformation Rate Of -0.03.

## Query Molecule B
- Canonical SMILES: CCCC(C)(COC(N)=O)COC(=O)NC(C)C
- Properties:
- ChEMBL ID: CHEMBL1233
- Preferred name: CARISOPRODOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.65
- LogP: 2.02
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glucagon receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCOc1cc(Br)ccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL160287
- Molecule type: Small molecule
- Molecular weight: 467.79
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 7.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49; units nM; pChEMBL 7.31
- type IC50; relation =; value 830; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: C[C@H](c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
- Properties:
- ChEMBL ID: CHEMBL3237919
- Molecule type: Small molecule
- Molecular weight: 588.53
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.3
- LogP: 5.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MES SA/DX5 cells assessed as reduction in cell viability
- Assay organism: Homo sapiens
- Assay cell type: MES-SA/Dx5
- Target name: MES-SA/Dx5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc([C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]5[C@H](O[C@@H]6[C@@H](OC)OCCN65)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cs1
- Properties:
- ChEMBL ID: CHEMBL4795022
- Molecule type: Unknown
- Molecular weight: 695.75
- Heavy atoms: 49
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 178.37
- LogP: 2.8
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.12; units nM; pChEMBL 9.9

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(c1csc(N(C)C)n1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4756044
- Molecule type: Unknown
- Molecular weight: 709.77
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 169.58
- LogP: 2.83
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 9.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli by modified NCCLS method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCC(=O)Nc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12
- Properties:
- ChEMBL ID: CHEMBL595533
- Preferred name: 8-N-HEXAMIDOMANZAMINE A
- Molecule type: Small molecule
- Molecular weight: 661.94
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 84.49
- LogP: 8.37
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.18

## 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)CC(=O)Nc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12
- Properties:
- ChEMBL ID: CHEMBL608124
- Molecule type: Small molecule
- Molecular weight: 661.94
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 84.49
- LogP: 8.23
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PARP2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc2c(c1)CCCN2C(=O)CCl)NCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL5182405
- Molecular weight: 801.36
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 145.01
- LogP: 5.77
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.32; units nM; pChEMBL 9.49

## Query Molecule B
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells at 100 ug/ml after 48 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: CC(C)[C@H]1CC[C@@H]2C(=O)C=C(CO)CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL2062980
- Molecule type: Small molecule
- Molecular weight: 236.35
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 2.96
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.8

## 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: CC1=CC(=O)[C@H]2CC[C@H](C(C)C)[C@@]2(C)CC1
- Properties:
- ChEMBL ID: CHEMBL2062979
- Molecule type: Small molecule
- Molecular weight: 220.36
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 3.98
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell viability up to 30 uM incubated for 72 hrs by CellTiter-Glo luminescent 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: CC(C)C[C@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL5285026
- Molecular weight: 507.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.77
- LogP: 4.98
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL5279102
- Molecular weight: 507.58
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.77
- LogP: 4.98
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mitotoxicity in human HepG2 cells assessed as reduction in metabolic activity under galactose containing medium by crabtree effect 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: Cn1c(-c2cccc(Cl)c2)cnc1NC(=O)c1ncc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5176585
- Molecular weight: 301.74
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.6
- LogP: 2.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## 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: Cn1c(-c2ccc(Cl)cc2)cnc1NC(=O)c1ncc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5197275
- Molecular weight: 301.74
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.6
- LogP: 2.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 subtype B isolate 92TH014 infected in human MDM after 48 to 72 hrs by MTS assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL515564
- Preferred name: TENOFOVIR EXALIDEX
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 569.73
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.61
- LogP: 6.86
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3.1; units nM; pChEMBL 8.51

## 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: 0.09

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as inhibition of cell growth incubated for 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: COc1ccc(C[C@H]2COc3cc(F)c(F)cc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5076973
- Molecule type: Unknown
- Molecular weight: 508.61
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.17
- LogP: 5.85
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.36

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5050; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@H]2COc3ccccc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5080886
- Molecule type: Unknown
- Molecular weight: 472.63
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.17
- LogP: 5.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.17