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: Cytotoxicity against human MCF7 cells at 10 uM after 96 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: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)[O-])[C@H]1/C=C/c1ccc[n+](CCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1928050
- Preferred name: LONIJAPOSIDE L
- Molecule type: Small molecule
- Molecular weight: 507.49
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 189.92
- LogP: -2.31
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.17

## 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: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1/C=C/c1ccc[n+](CCO)c1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL1928048
- Preferred name: LONIJAPOSIDE J
- Molecule type: Small molecule
- Molecular weight: 529.97
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 159.02
- LogP: -4.37
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse AB22 cells measured after 8 days
- Assay organism: Mus musculus
- Assay cell type: AB22
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## 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: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length 6His/GST-tagged recombinant human CDC25B using OMFP as substrate incubated for 60 mins by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: M-phase inducer phosphatase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
- Properties:
- ChEMBL ID: CHEMBL244695
- Molecule type: Small molecule
- Molecular weight: 259.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.63
- LogP: 1.92
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: O=C(O)C1Nc2ccc(Cl)cc2C2C=CCC12
- Properties:
- ChEMBL ID: CHEMBL3115916
- Molecule type: Small molecule
- Molecular weight: 249.7
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 2.88
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-435 cells expressing p53 mutant assessed as growth inhibition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccn(CC(C)(C)O)n2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
- Properties:
- ChEMBL ID: CHEMBL2402729
- Molecule type: Small molecule
- Molecular weight: 604.53
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 102.97
- LogP: 6.2
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8560; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
- Properties:
- ChEMBL ID: CHEMBL2402731
- Molecule type: Small molecule
- Molecular weight: 586.47
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.22
- LogP: 6.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human Caco2 cells assessed as reduction in cell survival at 25 to 100 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(OC)ccc21
- Properties:
- ChEMBL ID: CHEMBL4217475
- Molecule type: Small molecule
- Molecular weight: 404.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.96
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.43

## 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: COCCn1cc(-c2csc(-c3c[nH]c4ccccc34)n2)c2cccnc21
- Properties:
- ChEMBL ID: CHEMBL4217147
- Molecule type: Small molecule
- Molecular weight: 374.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.73
- LogP: 4.95
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium fortuitum assessed as growth inhibition
- Assay organism: Mycolicibacterium fortuitum
- Target name: Mycolicibacterium fortuitum
- Target type: ORGANISM
- Target organism: Mycolicibacterium fortuitum

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1nc(C(C)C)sc1-c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4448550
- Molecule type: Unknown
- Molecular weight: 300.38
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.98
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.8

## 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: CCOC(=O)c1nc(C2CCCCC2)sc1-c1cccc(C#N)c1
- Properties:
- ChEMBL ID: CHEMBL4436514
- Molecule type: Unknown
- Molecular weight: 340.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.98
- LogP: 4.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Reversal
- Label type: binary
- Binary semantics: activity
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccco1)N(c1ccnc(Cl)n1)C1CCN(CCc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL161082
- Molecule type: Small molecule
- Molecular weight: 410.91
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.47
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## 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 Reversal; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccco1)N(C1CCN(CCc2ccccc2)CC1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL161487
- Molecule type: Small molecule
- Molecular weight: 383.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.16
- LogP: 2.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand.
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2cc(Cl)cc3c2N2CCNCCC2C3)cc1
- Properties:
- ChEMBL ID: CHEMBL77418
- Molecule type: Small molecule
- Molecular weight: 342.87
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 4.13
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.91

## 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 Ki; relation =; value 265; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CCOc1cccc(-c2cc(Cl)cc3c2N2CCNCCC2C3)c1
- Properties:
- ChEMBL ID: CHEMBL75738
- Molecule type: Small molecule
- Molecular weight: 342.87
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 4.13
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Prostaglandin G/H synthase 2 in human whole blood (HWB) assay
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(O)(CC)[C@H](C)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL48073
- Molecule type: Small molecule
- Molecular weight: 431.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.49
- LogP: 4.49
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine resistant early schizont Plasmodium falciparum INDO infected in human erythrocytes assessed as inhibition of parasite growth incubated for 12 hrs
- Assay organism: Plasmodium falciparum
- Assay cell type: Erythrocyte
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(N3CCN(CCCn4nnc(-c5cccc(Br)c5)n4)CC3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL5414186
- Molecular weight: 512.84
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.97
- LogP: 4.52
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8240; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: O=C(Cn1nnc(-c2cccc(Cl)c2)n1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL5440990
- Molecular weight: 468.35
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.04
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity against human alpha IIb beta-3 integrin
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)c1ccc2c(c1)CC(CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL82980
- Molecule type: Small molecule
- Molecular weight: 498.58
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 127.79
- LogP: 3.47
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: CN(CCC1CCNCC1)C(=O)c1ccc2c(c1)CC(CC(=O)O)C(=O)N(C)C2
- Properties:
- ChEMBL ID: CHEMBL312122
- Molecule type: Small molecule
- Molecular weight: 401.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.95
- LogP: 1.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human CAKI-1 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: CAKI-1
- Target name: CAKI-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL109480
- Preferred name: TANESPIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 585.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 166.28
- LogP: 2.54
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 321.11; units nM; pChEMBL 6.49

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
- Properties:
- ChEMBL ID: CHEMBL1171837
- Preferred name: PONATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 532.57
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.77
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiadherence activity in FITC-labelled Streptococcus mutans ATCC 25175 assessed as reduction in bacterial adhesion to hydroxylapatite up to 96 ug/mL after 1 hr fluorescence assay
- Assay organism: Streptococcus mutans
- Target name: Streptococcus mutans
- Target type: ORGANISM
- Target organism: Streptococcus mutans

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@@H]1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4559379
- Molecule type: Unknown
- Molecular weight: 400.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 3.03
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## 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=C1N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)N[C@H]1Cc1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL191444
- Molecule type: Small molecule
- Molecular weight: 506.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 4.61
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CN(c1ccc(-c2ccc(OC(C)C(=O)O)c(F)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5632550
- Molecular weight: 540.44
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.91
- LogP: 6.5
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8700; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: CC(C)CN(c1ccc(COc2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL5634022
- Molecular weight: 508.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.91
- LogP: 6.12
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for inhibitory activity against thymidylate synthase (purified recombinant human gene) from Escherichia coli.
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(O)c2c(ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc32)n1
- Properties:
- ChEMBL ID: CHEMBL355662
- Molecule type: Small molecule
- Molecular weight: 489.49
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 187.76
- LogP: 2.73
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: Cc1nc(O)c2c(ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc32)n1
- Properties:
- ChEMBL ID: CHEMBL168907
- Molecule type: Small molecule
- Molecular weight: 488.5
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 161.74
- LogP: 3.46
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 9.36