jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytoprotective activity against IR-induced caspase3 cleavage in human L-132 cells at 3 uM pretreated for 1 hr followed by 10 Gy irradiation measured after 48 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: L132
- Target name: L132
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL242529
- Preferred name: CONIFERYL ALDEHYDE
- Molecule type: Small molecule
- Molecular weight: 178.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 1.61
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.56

## 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: COc1cc(/C=C/CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL501870
- Preferred name: CONIFERYL ALCOHOL
- Molecule type: Small molecule
- Molecular weight: 180.2
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 1.41
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: pH-dependent anticancer activity against human K562 cells in PBS medium at 10 uM incubated for 1 hr
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5594932
- Molecular weight: 3798.39
- Heavy atoms: 271
- Hydrogen bond donors: 51
- Hydrogen bond acceptors: 51
- TPSA: 1573.88
- LogP: -10.68
- Rotatable bonds: 131
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.02

## 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[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5594579
- Molecular weight: 3711.56
- Heavy atoms: 262
- Hydrogen bond donors: 51
- Hydrogen bond acceptors: 51
- TPSA: 1592.53
- LogP: -12.09
- Rotatable bonds: 144
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to chicken skeletal muscle tropomyosin within actomyosin protein complex at 125 uM after 1 hr followed by 10 mins irradiation with UVA by SDS-PAGE analysis using coomassie brilliant blue staining
- Assay organism: Gallus gallus
- Assay tissue: Muscle tissue
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)NCc2ccc(C3(C(F)(F)F)N=N3)cc2OCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1761332
- Molecule type: Small molecule
- Molecular weight: 1077.82
- Heavy atoms: 70
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 21
- TPSA: 393.57
- LogP: 1.6
- Rotatable bonds: 27
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.03

## 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: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)NCc2ccc(C3(C(F)(F)F)N=N3)cc2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL1761331
- Molecule type: Small molecule
- Molecular weight: 704.35
- Heavy atoms: 45
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 295.65
- LogP: 1.35
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for its competitive binding affinity towards mouse Prostanoid EP4 receptor in CHO cells expressing prostanoid receptor
- Assay cell type: CHO
- Target name: Prostaglandin E2 receptor EP4 subtype
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCSCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL304887
- Molecule type: Small molecule
- Molecular weight: 390.57
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.83
- LogP: 2.74
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.2; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL64217
- Molecule type: Small molecule
- Molecular weight: 390.57
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.83
- LogP: 2.74
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells expressing B-Raf V600E mutant incubated for 68 hrs by MTT assay
- 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=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]nc(-c4ccncc4)c3c2)c1F)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3582396
- Molecule type: Small molecule
- Molecular weight: 488.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.52
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 263; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]nc(-c4ccc(F)cc4)c3c2)c1F)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3582400
- Molecule type: Small molecule
- Molecular weight: 505.48
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.63
- LogP: 4.64
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic effect in ICR mouse model of CFA-induced chronic inflammatory pain assessed as increase in paw withdrawal threshold at 0.07 mmol/kg, ip measured upto 90 mins by Von Frey test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCC(=O)Oc1c(C(C)C)cccc1C(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL5567640
- Molecular weight: 341.92
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.99
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- 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(C)c1cccc(C(C)C)c1OC(=O)CN1CCCCC1.Cl
- Properties:
- ChEMBL ID: CHEMBL5562692
- Molecular weight: 339.91
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Luminescence Cell Based Dose Confirmation HTS to Identify Activators of 5&apos;UTR Stem-Loop Driven Alpha-Synuclein mRNA Translation in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1813, AID1829]
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Nc2ccc(-c3ccncc3)s2)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL1728581
- Molecule type: Small molecule
- Molecular weight: 345.26
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.92
- LogP: 5.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3922; units nM; pChEMBL 5.41; comment Active

## Query Molecule B
- Canonical SMILES: c1ccc2c(Nc3nnc(-c4ccncc4)s3)cccc2c1
- Properties:
- ChEMBL ID: CHEMBL1369984
- Molecule type: Small molecule
- Molecular weight: 304.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.7
- LogP: 4.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against hepatocytes (unknown origin)
- Assay organism: Not specified
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CC[S+]([O-])CC4)c3)n[nH]c2C1
- Properties:
- ChEMBL ID: CHEMBL3426305
- Molecule type: Small molecule
- Molecular weight: 465.62
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 4.12
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
- Properties:
- ChEMBL ID: CHEMBL3298371
- Molecule type: Small molecule
- Molecular weight: 420.56
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.84
- LogP: 3.91
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Vibrio vulnificus in presence of 0.1 ug/ml trypsin
- Assay organism: Vibrio vulnificus
- Target name: Vibrio vulnificus
- Target type: ORGANISM
- Target organism: Vibrio vulnificus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5422127
- Molecular weight: 2477.29
- Heavy atoms: 173
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 34
- TPSA: 942.9
- LogP: -3.96
- Rotatable bonds: 94
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.02

## 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(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5394472
- Molecular weight: 2118.6
- Heavy atoms: 152
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 26
- TPSA: 744.37
- LogP: -1.41
- Rotatable bonds: 71
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against hepatitis B viral in human HepG2.2.15 cells assessed as decrease in viral DNA replication treated for 7 days by real time PCR analysis
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL3402781
- Molecule type: Small molecule
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.52
- LogP: 1.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67300; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(C(C)=O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3400176
- Molecule type: Small molecule
- Molecular weight: 518.52
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 150.21
- LogP: 1.36
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC=C(N3CCOCC3)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3298639
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 77.54
- LogP: 1.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56050; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL465843
- Preferred name: PIPLARTINE
- Molecule type: Small molecule
- Molecular weight: 317.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.07
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant TIE2
- Assay organism: Homo sapiens
- Target name: Angiopoietin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL201511
- Preferred name: MALEIMIDE
- Molecule type: Small molecule
- Molecular weight: 378.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.65
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 740; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: COc1cc(C2=C(c3cn(CC4COC(C)(C)O4)c4ccccc34)CNC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL509635
- Molecule type: Small molecule
- Molecular weight: 478.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.18
- LogP: 3.86
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by beta scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2ncc3[nH]c(=O)n(Cc4ccccc4)c3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1099202
- Molecule type: Small molecule
- Molecular weight: 316.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.57
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 316.23; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nc(C(=O)Nc3ccccn3)c3n2CCCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL1097859
- Molecule type: Small molecule
- Molecular weight: 346.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenic activity in Salmonella typhimurium TA 100 at 5 to 100 ug by Ames test in absence of Fischer-344 rat liver S9 fraction relative to 5-methylchrysene
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: OCc1cc2ccccc2c2ccc3c(c12)CCCC3
- Properties:
- ChEMBL ID: CHEMBL3230490
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.36
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.65

## 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: COC(=O)c1cc2ccccc2c2ccc3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL3230489
- Molecule type: Small molecule
- Molecular weight: 286.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.93
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0