jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b infected in human HuH7 cells assessed as reduction in viral RNA replication
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3609801
- Molecule type: Small molecule
- Molecular weight: 833.03
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 174.64
- LogP: 7.5
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.02; units nM; pChEMBL 10.7

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@@H](CSC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3609799
- Molecule type: Small molecule
- Molecular weight: 756.93
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 174.64
- LogP: 5.93
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 10.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Confirmatory FRET assay using full length substrates for Botulinum neurotoxin light chain A protease, with Powder Set01. (Class of assay: confirmatory)
- Target name: Botulinum neurotoxin type A
- Target type: SINGLE PROTEIN
- Target organism: Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1886954
- Molecule type: Small molecule
- Molecular weight: 420.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.12
- LogP: 6.1
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.44

## 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 EC50; value 6900; units nM; comment active

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL1526126
- Molecule type: Small molecule
- Molecular weight: 333.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.88
- LogP: 4.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as decrease in cell viability measured after 72 hrs by WST-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)C(=O)C(C)=C2c1c(OC)cc(O)c2c1C[C@H](C)N[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL4747985
- Molecule type: Unknown
- Molecular weight: 407.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.86
- LogP: 3.59
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 84300; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HUVEC by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C\c1ccc(O[C@H](C)[C@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1928003
- Preferred name: LIGRAMINOL C
- Molecule type: Small molecule
- Molecular weight: 400.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 4.82
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25930; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium smegmatis NBRC 3207 at 10 to 20 ug/disc after 2 days by paper disc method
- Assay organism: Mycolicibacterium smegmatis
- Target name: Mycolicibacterium smegmatis
- Target type: ORGANISM
- Target organism: Mycolicibacterium smegmatis

## Reference Molecule A
- Canonical SMILES: CCCCC[C@@H]1O[C@@H]2CC[C@H]1NC(=N)N2
- Properties:
- ChEMBL ID: CHEMBL4575778
- Molecule type: Unknown
- Molecular weight: 211.31
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 57.14
- LogP: 1.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.62

## 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: CCCCC[C@H]1O[C@@H]2CC[C@H]1NC(=N)N2
- Properties:
- ChEMBL ID: CHEMBL4580518
- Molecule type: Unknown
- Molecular weight: 211.31
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 57.14
- LogP: 1.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: S=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1ccco1
- Properties:
- ChEMBL ID: CHEMBL594029
- Molecule type: Small molecule
- Molecular weight: 325.44
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.44
- LogP: 4.37
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 780; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: NC(=S)N1NC2=C(CCCC2)C1c1ccco1
- Properties:
- ChEMBL ID: CHEMBL596453
- Molecule type: Small molecule
- Molecular weight: 249.34
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.43
- LogP: 2.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Akt2 by cell-based IPKA assay
- Target name: RAC-beta serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL270444
- Molecule type: Small molecule
- Molecular weight: 653.83
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.15
- LogP: 6.52
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 617; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5[nH]cnc5cc4nc3-c3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL258844
- Molecule type: Small molecule
- Molecular weight: 551.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.49
- LogP: 6.32
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine LAP
- Assay organism: Sus scrofa
- Target name: Cytosol aminopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL327844
- Molecule type: Small molecule
- Molecular weight: 361.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: 3.12
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 66; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL88808
- Molecule type: Small molecule
- Molecular weight: 377.38
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.85
- LogP: 2.82
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Escherichia coli ribosomes after 2 hrs by fluorescence polarization assay in presence of BODIPY-labeled erythromycin A
- Assay organism: Escherichia coli
- Target name: Bacterial 70S ribosome
- Target type: PROTEIN NUCLEIC-ACID COMPLEX
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1136
- Preferred name: TELITHROMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 812.02
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 171.85
- LogP: 4.93
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6.4; units nM; pChEMBL 8.19

## Query Molecule B
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3335485
- Molecule type: Small molecule
- Molecular weight: 797.99
- Heavy atoms: 57
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 171.85
- LogP: 4.68
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to PKM2 C474A mutant in human PA-1 cells measured for 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: PA-1
- Target name: Pyruvate kinase PKM
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCC(CN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2)c2ccc([As]3SCCS3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5396216
- Molecular weight: 571.69
- Heavy atoms: 35
- Hydrogen bond acceptors: 5
- TPSA: 26.79
- LogP: 4.45
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.44

## 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 129; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL9470
- Preferred name: SHIKONIN
- Molecule type: Small molecule
- Molecular weight: 288.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 2.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccncc4)cc3C(F)(F)F)C2=S)ccc(C#N)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5789374
- Molecular weight: 573.04
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.46
- LogP: 6.78
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 125; units nM; pChEMBL 6.9; comment 466325

## Query Molecule B
- Canonical SMILES: CCC(CC)(c1ccc(OCC(=O)C(C)(C)CCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1270746
- Molecule type: Small molecule
- Molecular weight: 560.78
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 7.14
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Trypanosoma brucei rhodesiense
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccc(F)cc4)cc3o2)c1)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL3116025
- Molecule type: Small molecule
- Molecular weight: 417.37
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.16
- LogP: 5.68
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cc3o2)c1)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL3116024
- Molecule type: Small molecule
- Molecular weight: 399.38
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.16
- LogP: 5.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CAL51 cells assessed as reduction in cell viability after 3 days by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: CAL-51
- Target name: CAL-51
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC4CCCC4)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4093026
- Molecule type: Small molecule
- Molecular weight: 514.59
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.26
- LogP: 4.42
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(Nc2nc(OC3COC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4078291
- Molecule type: Small molecule
- Molecular weight: 500.52
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 136.42
- LogP: 3.96
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HT-29 cells at 1 ug after 48 hrs by two-layer agar-diffusion method
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]cnc2c(=S)[nH]1
- Properties:
- ChEMBL ID: CHEMBL727
- Preferred name: THIOGUANINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 167.2
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.38
- LogP: 0.6
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL43
- Preferred name: AMSACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.47
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 4.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in albino CF-1 Mus musculus (mouse) assessed as motor impairment at 300 mg/kg measured after 4 hr by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCOc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL2297627
- Molecule type: Small molecule
- Molecular weight: 397.48
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.48
- LogP: 5.12
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.32

## 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: CCCOc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL2297623
- Molecule type: Small molecule
- Molecular weight: 383.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.48
- LogP: 4.73
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0