jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hemolytic activity in erythrocytes (unknown origin) at 100 uM
- Assay organism: Not specified
- Assay cell type: Erythrocyte
- Target name: Erythrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C/C(=C\Cn1cc(CSc2ccccc2C(=O)O)nn1)CCCC(C)CCCC(C)CCCC(C)C
- Properties:
- ChEMBL ID: CHEMBL4585586
- Molecule type: Unknown
- Molecular weight: 513.79
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 8.65
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.16

## 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: CCCCCCCCCCCCCCCCn1cc(CSc2ccccc2C(=O)O)nn1
- Properties:
- ChEMBL ID: CHEMBL4449624
- Molecule type: Unknown
- Molecular weight: 459.7
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 7.75
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of AMPK/SIRT1 in human HaCaT cells assessed as nitric oxide production at 1 uM incubated for 1 hr by DAF-2D staining-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL573718
- Molecule type: Small molecule
- Molecular weight: 391.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 4.18
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## 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(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1c1nccs1
- Properties:
- ChEMBL ID: CHEMBL4446765
- Molecule type: Unknown
- Molecular weight: 398.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 68.73
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal 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: N#Cc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL2402095
- Molecule type: Small molecule
- Molecular weight: 358.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 78.17
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18900; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: N#Cc1nc(N2CCOCC2)nc(N(c2ccccc2F)C2CCCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL2402094
- Molecule type: Small molecule
- Molecular weight: 382.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 78.17
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Large ribosomal subunit protein uL14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

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

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 11685.65; units nM; pChEMBL 4.93

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
- Target name: Dual specificity protein phosphatase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL386313
- Molecule type: Small molecule
- Molecular weight: 261.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 3.27
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2090; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL212723
- Molecule type: Small molecule
- Molecular weight: 231.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.46
- LogP: 2.5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in C57BL/6J mouse model of DSS-induced colon inflammation assessed as preservation of mucosal architecture at 2.1 mg/kg/day, po for 21 days followed by compound dosing for 8 days co-administered with DSS followed by 2.1 mg/kg/day, po dosing for 6 days in absence of DSS measured on days 29 and day 35
- Assay organism: Mus musculus
- Assay tissue: Colon
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(O)cc3)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1812995
- Molecule type: Small molecule
- Molecular weight: 552.53
- Heavy atoms: 39
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 218.99
- LogP: -2.08
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.16

## 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: CCCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1812997
- Molecule type: Small molecule
- Molecular weight: 460.48
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 145.91
- LogP: 1.8
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells at 100 to 200 uM by MTT 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: Cc1c(C)c2c(c(C)c1NC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL3105824
- Molecule type: Small molecule
- Molecular weight: 529.81
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 8.94
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.22

## 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: Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
- Properties:
- ChEMBL ID: CHEMBL81421
- Preferred name: (+)-ALPHA-TOCOPHERYL SUCCINATE
- Molecule type: Small molecule
- Molecular weight: 530.79
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.83
- LogP: 8.9
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity towards vanilloid receptor was tested in [Ca2+] influx assay by using neonatal rat culture spinal sensory neurons (NE=Not effective at 30 uM)
- Assay organism: Rattus norvegicus
- Target name: Vanilloid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(CCCN(CCCc2ccccc2)/C(S)=N/CCc2ccccc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL356682
- Molecule type: Small molecule
- Molecular weight: 462.66
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.06
- LogP: 5.8
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.2

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(CCN(CCCc2ccc(O)c(OC)c2)/C(S)=N/CCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL267205
- Molecule type: Small molecule
- Molecular weight: 478.66
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.29
- LogP: 5.42
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant PI3Kbeta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)-c1nc3cc([N+](=O)[O-])ccc3n1CCO2
- Properties:
- ChEMBL ID: CHEMBL3401255
- Molecule type: Small molecule
- Molecular weight: 295.3
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.19
- LogP: 3.31
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 184; units nM; pChEMBL 6.74

## Query Molecule B
- Canonical SMILES: O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL98350
- Preferred name: LY-294002
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of matrix metalloprotease-1
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCN(C(=O)CC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL80486
- Molecule type: Small molecule
- Molecular weight: 606.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 164.25
- LogP: 1.57
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCN(C(=O)CC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)cc(OC)c(C)c2C)CC1
- Properties:
- ChEMBL ID: CHEMBL262758
- Molecule type: Small molecule
- Molecular weight: 648.74
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 164.25
- LogP: 2.49
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human VDR expressed in human HOS cells transfected with pGL3-hOc, pCDNA-hVDR and phRL-TK assessed as assessed as transcriptional activation measured 24 hrs post infection by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HOS
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@H](CO)CCO)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1834894
- Molecule type: Small molecule
- Molecular weight: 472.67
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 5.32
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.29; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: CCC(CC)(c1ccc(OCC(CO)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1834890
- Molecule type: Small molecule
- Molecular weight: 472.67
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.15
- LogP: 5.17
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Eggerthella lenta strain: ATCC25559 for biotransformation. The drug concentrations were measured before and after a 12-h incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: Eggerthella lenta
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
- Properties:
- ChEMBL ID: CHEMBL1790041
- Preferred name: RANITIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.41
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.58
- LogP: 1.46
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.38

## 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 Putative Metabolite Identification: The Drug Ranitidine Is Biotransformed By Eggerthella Lenta Atcc25559 And A Corresponding Drug Metabolite With M/Z 357.12 At Retention Time 0.96 Minutes Is Detected.

## Query Molecule B
- Canonical SMILES: CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL303329
- Molecule type: Small molecule
- Molecular weight: 349.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat H9c2 cells assessed as cell viability at 0 to 50 uM under normoxia condition by CCK-8 method
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: H9c2
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)OCCN2CCOCC2)C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5619339
- Molecular weight: 397.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.12
- LogP: 0.6
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.55

## 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: CCC(CC)O[C@@H]1C=C(C(=O)OCCc2ccncc2)C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5620073
- Molecular weight: 389.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.54
- LogP: 1.9
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli DNA topoisomerase IV using supercoiled pQE80L as substrate at 12.5 uM incubated for 30 mins by ethidium bromide staining-based agarose gel electrophoresis method
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)Nc4ccccc4)CC3)nc21
- Properties:
- ChEMBL ID: CHEMBL4567638
- Molecule type: Unknown
- Molecular weight: 422.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 120.66
- LogP: 1.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.66

## 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: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(C(F)(F)F)c4)CC3)nc21
- Properties:
- ChEMBL ID: CHEMBL585744
- Molecule type: Small molecule
- Molecular weight: 506.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.59
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human LoVo cells after 3 days by luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL569103
- Molecule type: Small molecule
- Molecular weight: 418.89
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.83
- LogP: 4.58
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(C)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL568799
- Molecule type: Small molecule
- Molecular weight: 415.47
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.12