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: Binding affinity to Wistar rat cortex membrane homogenate 5-HT2A receptor incubated for 90 mins by liquid scintillation counter analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Cortex
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL358075
- Molecule type: Small molecule
- Molecular weight: 383.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: [O-][S+](c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL5194563
- Molecular weight: 367.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of biotinylated chicken galectin-3 to surface immobilized asialofetuin by solid phase assay
- Assay organism: Gallus gallus
- Target name: Galectin-3
- Target type: SINGLE PROTEIN
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](n3cc(-c4ccc(-c5cn([C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)nn5)cc4)nn3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2203665
- Molecule type: Small molecule
- Molecular weight: 860.78
- Heavy atoms: 60
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 24
- TPSA: 400.02
- LogP: -8.2
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: O=C1NCc2ccc(cc2)CNC(=O)[C@@H]2O[C@@H](C/C=C/C[C@H]3O[C@H]1[C@@H](OCc1cn([C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn1)[C@H](OCc1ccccc1)[C@H]3OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2OCc1cn([C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)nn1
- Properties:
- ChEMBL ID: CHEMBL2203663
- Molecule type: Small molecule
- Molecular weight: 1679.74
- Heavy atoms: 120
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 34
- TPSA: 532.06
- LogP: -2.91
- Rotatable bonds: 28
- Ring count: 15
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards retinoic acid receptor beta was determined using [3H]ATRA (5 nM) as radioligand
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(C2=C(/C=C/C#Cc3ccc(C(=O)O)cc3)C(C)(C)CCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL349935
- Molecule type: Small molecule
- Molecular weight: 384.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.52
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2=C(/C=C/C#Cc3ccc(C(=O)O)cc3)C(C)(C)CCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL349018
- Molecule type: Small molecule
- Molecular weight: 370.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 48 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: Cc1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1O
- Properties:
- ChEMBL ID: CHEMBL4474307
- Molecule type: Unknown
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 82000; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: O=C(NCCc1c[nH]c2ccc(Br)cc12)c1ccc(Cl)cc1O
- Properties:
- ChEMBL ID: CHEMBL4578021
- Molecule type: Unknown
- Molecular weight: 393.67
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells assessed as cell viability measured after 4 days 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: N[C@@H](CCCCNC(=O)c1ccc2nc3c4cccnc4c(=O)cc-3oc2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4788620
- Molecule type: Unknown
- Molecular weight: 420.43
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 148.41
- LogP: 2.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: N[C@@H](CCCCNC(=O)c1ccc2oc3cc(=O)c4ncccc4c-3nc2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4756108
- Molecule type: Unknown
- Molecular weight: 420.43
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 148.41
- LogP: 2.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL1222968
- Molecule type: Small molecule
- Molecular weight: 596.85
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.31
- LogP: 7.25
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3631; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccccc1-n1nc(-c2nnc(C3(C(F)(F)F)CCC3)s2)c(Cn2cncn2)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1223180
- Molecule type: Small molecule
- Molecular weight: 609.99
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.31
- LogP: 7.35
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest in human MDA-MB-231 cells assessed as increase in accumulation at G2/M phase at 5 times IC50 incubated for 24 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(F)cc2/C1=C\C(=O)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4095067
- Molecule type: Small molecule
- Molecular weight: 311.27
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 2.77
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.68

## 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: O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL216543
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.72
- LogP: 2.65
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ERK1/2 in human U87 cells at 0.04 to 10 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: Mitogen-activated protein kinase; ERK1/ERK2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL1233882
- Molecule type: Small molecule
- Molecular weight: 304.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.51
- LogP: 3.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## 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: Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1081312
- Molecule type: Small molecule
- Molecular weight: 319.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.3
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as reduction in cell viability at 30 to 60 uM incubated for 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1c(-c2ccc(F)c(Cl)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4515058
- Molecule type: Unknown
- Molecular weight: 503.91
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.7
- LogP: 5.95
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.34

## 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: COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4283424
- Molecule type: Small molecule
- Molecular weight: 375.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.7
- LogP: 3.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Dose required to achieve 50% protection of MT-4 cells against the cytopathic effect of HIV-1
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I.Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3350480
- Molecule type: Small molecule
- Molecular weight: 651.37
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 247.12
- LogP: -1.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
- Properties:
- ChEMBL ID: CHEMBL1460
- Preferred name: DIDANOSINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 236.23
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.03
- LogP: -0.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MDA-MB-231 cells assessed as cell viability under normoxic condition after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1OC(=O)[C@H]2[C@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C
- Properties:
- ChEMBL ID: CHEMBL398831
- Molecule type: Small molecule
- Molecular weight: 418.62
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 4.56
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: CC(=O)[C@@H]1[C@@H](O)C[C@H]2C3CC[C@H]4C(C)(C)CCC[C@]4(CO)[C@H]3C[C@H]3OC(=O)[C@@H]1[C@@]32C
- Properties:
- ChEMBL ID: CHEMBL251083
- Molecule type: Small molecule
- Molecular weight: 418.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 3.36
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanocidal activity against Trypanosoma cruzi strain CL Brener epimastogoes after 64 hrs by Alamar blue assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCCCOCCCC[C@H]1CCC[C@@H](Cn2cc([C@@H]3CCC[C@H](CCCCOCc4ccccc4)O3)nn2)O1)c1cscn1
- Properties:
- ChEMBL ID: CHEMBL4089930
- Molecule type: Small molecule
- Molecular weight: 695.97
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 109.62
- LogP: 7.85
- Rotatable bonds: 23
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12600; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: COCCCCCCNC(=O)c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL4086296
- Molecule type: Small molecule
- Molecular weight: 270.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 94.61
- LogP: 2.12
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against Staphylococcus aureus ATCC 25923 at 0.5 to 8 uM after 24 hrs by crystal violet staining based assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4753210
- Molecule type: Unknown
- Molecular weight: 756.01
- Heavy atoms: 55
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 5
- TPSA: 223.87
- LogP: 5.34
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- 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: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KCL22 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KCL-22
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1c(OCc2nnn(C3CC(c4ccc(Br)cc4)OC(c4ccc(Br)cc4)C3)c2I)c(-c2ccc(Cl)cc2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3286956
- Molecule type: Small molecule
- Molecular weight: 873.77
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 10.25
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 960; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2oc3ccccc3c(=O)c2OCc2nnn(C3CC(c4ccc(Cl)cc4)OC(c4ccc(Cl)cc4)C3)c2I)cc1
- Properties:
- ChEMBL ID: CHEMBL3286954
- Molecule type: Small molecule
- Molecular weight: 780.45
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 9.38
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]nisoxetine from NET
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NC[C@H]1C[C@@H]1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL493130
- Molecule type: Small molecule
- Molecular weight: 201.67
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.78

## 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 Ki; relation =; value 6780; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: Cl.NCC1CC1c1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL492916
- Molecule type: Small molecule
- Molecular weight: 262.58
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.93
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.56