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: Cytotoxicity against human U87 cells assessed as reduction in cell viability incubated for 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1173055
- Preferred name: RUCAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 323.37
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.92
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CC1(C)C(/C=C/C2=C(Cl)C(=C/C=C3/N(CCCCCC(=O)O)c4ccccc4C3(C)C)/CCC2)=[N+](CCCCCC(=O)O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1963047
- Molecule type: Small molecule
- Molecular weight: 684.34
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.85
- LogP: 10.19
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.45
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for human Kappa opioid receptor
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(c2ccc(C(F)(F)F)cc2)CC=CCN1C(CN1CCCC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL362757
- Molecule type: Small molecule
- Molecular weight: 428.5
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.72; units nM; pChEMBL 9.14

## Query Molecule B
- Canonical SMILES: COc1ccc(C2CC=CCN(C(CN3CCCC3)c3ccccc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL183533
- Molecule type: Small molecule
- Molecular weight: 390.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 4.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Hippocampus
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1C[C@@H](C[N+](C)(C)C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL2441752
- Molecule type: Small molecule
- Molecular weight: 173.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 0.14
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 0.88
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: C[N+]1(C)CCC[C@H]1COC(N)=O
- Properties:
- ChEMBL ID: CHEMBL2441759
- Molecule type: Small molecule
- Molecular weight: 173.24
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: 0.32
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 0.88
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: C(#Cc1cncc(OC[C@H]2CCN2)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3086989
- Molecule type: Small molecule
- Molecular weight: 264.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 2.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 9.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells overexpressing NQO1 assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1C)-c1occ(C)c1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4102425
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 3.25
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1C)-c1oc(CN3CCN(CCO)CC3)c(C)c1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL4859343
- Molecule type: Unknown
- Molecular weight: 382.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.99
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells incubated for 24 hrs 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: Cc1cn(CN2C(=O)C3(c4ccccc42)C(C(=O)c2ccc(F)cc2)C3C(=O)c2ccc(Cl)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL5270919
- Molecular weight: 514.94
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 85.16
- LogP: 4.63
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(F)cc1)C1C(C(=O)c2ccc(F)cc2)C12C(=O)Nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5283316
- Molecular weight: 403.38
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.24
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiangiogenic activity against human HUVEC cells assessed as suppression of tube formation after 20 hrs incubation by calcein staining-based fluorescent microscopy
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ncn(C)c2-c2cc(F)c(OC)c(F)c2)cc1F.Cl
- Properties:
- ChEMBL ID: CHEMBL1911503
- Molecule type: Small molecule
- Molecular weight: 384.79
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.28
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ncn(C)c2-c2cc(F)c(OC)c(OC)c2)cc1F.Cl
- Properties:
- ChEMBL ID: CHEMBL1911499
- Molecule type: Small molecule
- Molecular weight: 396.82
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.51
- LogP: 4.48
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in male ICR-SPF mouse assessed as induction of body weight changes at 10 mg/kg, iv administered as single dose measured 14 days post dose
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1CCC2
- Properties:
- ChEMBL ID: CHEMBL3314100
- Molecule type: Small molecule
- Molecular weight: 358.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.76
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.77

## 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: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C=CC2
- Properties:
- ChEMBL ID: CHEMBL3314099
- Molecule type: Small molecule
- Molecular weight: 356.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.76
- LogP: 4.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB 8.5 cells expressing MDR1 assessed as decrease in cell viability after 4 days by MTS assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCc2cscn2)cs1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3945137
- Molecule type: Small molecule
- Molecular weight: 648.9
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 133.83
- LogP: 4.06
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.28

## 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 198; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3892545
- Molecule type: Small molecule
- Molecular weight: 727.97
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 158.24
- LogP: 5.09
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinvasive activity in human MGC-803 cells at 1 to 4 uM incubated for 24 hrs by crystal violet staining based microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: MGC-803
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5434546
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.27
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.38

## 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: COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5435925
- Molecular weight: 377.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.55
- LogP: 2.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Francisella tularensis beta-carbonic anhydrase assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
- Assay organism: Francisella tularensis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL21
- Preferred name: SULFANILAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 172.21
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: -0.08
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6076; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL268439
- Molecule type: Small molecule
- Molecular weight: 335.39
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 158.13
- LogP: -0.43
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Inhibition of 2,3-oxidosqualene-lanosterol cyclase in male Sprague-Dawley rat assessed as 2,3 mono-epoxysqualene appearance in liver at 30 mg/kg, po administered once daily for 21 days
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(-n3ccnc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL484322
- Molecule type: Small molecule
- Molecular weight: 380.88
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.37
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.7

## 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: CN1CCN(c2ccc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL484125
- Molecule type: Small molecule
- Molecular weight: 449.02
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.1
- LogP: 2.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
- Properties:
- ChEMBL ID: CHEMBL1762806
- Molecule type: Small molecule
- Molecular weight: 419.98
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.52
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1995.26; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: Fc1cccc2c(-c3nc(CN4CCCC4)cs3)cn(CC3CCOCC3)c12
- Properties:
- ChEMBL ID: CHEMBL1762801
- Molecule type: Small molecule
- Molecular weight: 399.54
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.29
- LogP: 4.93
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ubiquitin-like modifier-activating enzyme ATG7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
- Properties:
- ChEMBL ID: CHEMBL4460470
- Molecule type: Unknown
- Molecular weight: 370.35
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 188.7
- LogP: -2.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3
- type IC50; relation =; value 75; units nM; pChEMBL 7.12; comment 986861

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1c(Sc1ccc3c(c1)OCO3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
- Properties:
- ChEMBL ID: CHEMBL4460812
- Molecule type: Unknown
- Molecular weight: 482.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 186.93
- LogP: 0.16
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity measured after 30 mins incubation in dark by UV-Visible spectrophotometric analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CN2CCC(CCNC(=O)/C=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4284895
- Molecule type: Small molecule
- Molecular weight: 490.73
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 6.73
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60400; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(F)c3)CC2)cc(C(C)(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL4295126
- Molecule type: Small molecule
- Molecular weight: 494.7
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 6.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.26