jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
- Assay organism: Homo sapiens
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc(N2CCN(CCCCOc3ccc(-c4cn5ccccc5n4)cc3)CC2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL387784
- Molecule type: Small molecule
- Molecular weight: 495.45
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 33.01
- LogP: 6.29
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4ccccc4n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL230872
- Molecule type: Small molecule
- Molecular weight: 442.56
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.24
- LogP: 4.6
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against sarcoma -180 cells was measured by uridine/cytidine kinase(UCK) phosphorylation.
- Assay organism: Mus musculus
- Assay cell type: Sarcoma-180
- Target name: Sarcoma-180
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL317514
- Molecule type: Small molecule
- Molecular weight: 268.22
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.78
- LogP: -2.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CC#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL100984
- Molecule type: Small molecule
- Molecular weight: 281.27
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.83
- LogP: -2.17
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human BGC823 cells at 10 uM measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CO[C@H]1c2c(O)cccc2C2(Oc3cccc4cccc(c34)O2)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3973488
- Molecule type: Small molecule
- Molecular weight: 366.37
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.38
- LogP: 2.59
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## 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: O=C1CC[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@H](O)CC5=O
- Properties:
- ChEMBL ID: CHEMBL3953775
- Molecule type: Small molecule
- Molecular weight: 366.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 2.12
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(O)C(=O)c2c(cc(C)c(Br)c2O)[C@H]2[C@@H](C(C)C)CC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL364659
- Preferred name: HAMIGERAN A
- Molecule type: Small molecule
- Molecular weight: 425.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.56

## 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: CCOC(=O)c1c([C@H]2[C@@H](C(C)C)CC[C@@]2(C)C(=O)OCC)cc(C)c(Br)c1OCC
- Properties:
- ChEMBL ID: CHEMBL482248
- Preferred name: TRYETHYLHAMIGERAN E
- Molecule type: Small molecule
- Molecular weight: 483.44
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 6.05
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-austerity antiproliferative activity against human HT-29 cells after 72 hrs in presence of 10 % serum
- 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: O=C(OC[C@@]1(O)C(=O)C=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C(=O)[C@]1(O)COC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3287741
- Molecule type: Small molecule
- Molecular weight: 557.38
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.2
- LogP: 3.23
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39000; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)OC[C@@]2(O)C(=O)C=C[C@H]3[C@@H]2[C@H]2C=C[C@@H]3C(=O)[C@]2(O)COC(=O)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3287742
- Molecule type: Small molecule
- Molecular weight: 548.54
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 145.66
- LogP: 1.94
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of SERCA2a in mouse HL-1 cells assessed as increase in caffeine-induced calcium release at 0.1 to 50 uM incubated for 2 hrs by FLIPR Calcium 6 dye based caffeine assay
- Assay organism: Mus musculus
- Assay cell type: HL-1
- Target name: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CN(C)CCS2
- Properties:
- ChEMBL ID: CHEMBL2440854
- Molecule type: Small molecule
- Molecular weight: 209.31
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 12.47
- LogP: 2.23
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.7

## 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: COc1ccc2c(c1)CN(C(=O)C(=O)O)CCS2
- Properties:
- ChEMBL ID: CHEMBL2104951
- Preferred name: ALADORIAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 267.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 1.21
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat cerebral cortex incubated for 15 mins in presence of spiperone by liquid scintillation counting analysis
- Assay organism: Rattus norvegicus
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL3884325
- Molecule type: Small molecule
- Molecular weight: 484.48
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 73.39
- LogP: 4.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9.1; units nM; pChEMBL 8.04

## Query Molecule B
- Canonical SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL85
- Preferred name: RISPERIDONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 410.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.16
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HuH7 cells assessed as cell viability after 48 hrs by Hoechst 33342 staining based assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Huh-7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL32467
- Molecule type: Small molecule
- Molecular weight: 328.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL32207
- Molecule type: Small molecule
- Molecular weight: 332.78
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 4.26
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as cell growth inhibition measured 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: COc1ccc2oc(Cc3cc(=O)[nH]nc3C)cc2c1
- Properties:
- ChEMBL ID: CHEMBL5179036
- Molecular weight: 270.29
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.12
- LogP: 2.42
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14500; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: Clc1ccc2nnc(-c3c[nH]c4ccccc34)n2n1
- Properties:
- ChEMBL ID: CHEMBL5197812
- Molecular weight: 269.7
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.87
- LogP: 2.93
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as growth inhibition after 48 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: COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL1923605
- Molecule type: Small molecule
- Molecular weight: 614.65
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 130.65
- LogP: 3.89
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3370; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N[C@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1923602
- Molecule type: Small molecule
- Molecular weight: 574.59
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 144.64
- LogP: 3.09
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human PPARgamma transactivation expressed in human HePG2 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC(=O)N(CCCCCc2coc(-c3ccc(C)cc3)n2)CC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL482334
- Molecule type: Small molecule
- Molecular weight: 452.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 102.1
- LogP: 4.96
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL186179
- Preferred name: MURAGLITAZAR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 516.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.33
- LogP: 5.37
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The inhibitory activity of the compound against human dUTPase was determined by measuring the production of [5-3H]deoxyuridine monophosphate from [5-3H]deoxyuridine triphosphate.
- Assay organism: Homo sapiens
- Target name: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC(CF)CF)c1
- Properties:
- ChEMBL ID: CHEMBL3664437
- Molecule type: Small molecule
- Molecular weight: 461.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 119.49
- LogP: 1.27
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 850; units nM; pChEMBL 6.07; comment 219113

## Query Molecule B
- Canonical SMILES: O=c1ccn(COCCCS(=O)(=O)NC2(c3ccccc3)CCCC2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3639633
- Molecule type: Small molecule
- Molecular weight: 407.49
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 110.26
- LogP: 1.29
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cardiotoxicity in SHR rat assessed as thin myocardial fiber formation at 10 mg/kg, ip administered for 14 days by H and E staining based microscopic assay
- Assay organism: Rattus norvegicus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1ccc(C(C)C(=O)Oc2ccc(C(N)=S)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4210577
- Molecule type: Small molecule
- Molecular weight: 341.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.32
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## 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: CC(=O)Nc1ccc(OC(=O)CCCCC2CCSS2)cc1
- Properties:
- ChEMBL ID: CHEMBL4212781
- Molecule type: Small molecule
- Molecular weight: 339.48
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.4
- LogP: 4.26
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Thimet oligopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)NCc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5092803
- Molecule type: Unknown
- Molecular weight: 294.36
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 1.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.67

## 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: N[C@H](Cc1c[nH]cn1)c1ncc(-c2ccc(Cl)cc2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5426568
- Molecular weight: 287.75
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.38
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from A1AR in rat whole brain membrane assessed as inhibition constant by radioligand competitive binding assay
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2\CCc3c(O)cccc3C2=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5187030
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6843; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COc1cccc(/C=C2\CCc3c(O)cccc3C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL5183631
- Molecular weight: 280.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.61
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.36