jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sindbis virus
- Target type: ORGANISM
- Target organism: Sindbis virus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 457.09; units nM; pChEMBL 6.34
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@]12CC[C@]3(C(C)C)C1=C1[C@H](C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)CC2)n1c(=O)n(-c2ccccc2)c(=O)n13
- Properties:
- ChEMBL ID: CHEMBL602340
- Molecule type: Small molecule
- Molecular weight: 699.93
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 101.53
- LogP: 7.34
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Testis-specific serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1981047
- Molecule type: Small molecule
- Molecular weight: 474.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.8
- LogP: 2.64
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 501.19; units nM; pChEMBL 6.3; comment active

## Query Molecule B
- Canonical SMILES: NC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL1966628
- Molecule type: Small molecule
- Molecular weight: 308.39
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.51
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2)NO
- Properties:
- ChEMBL ID: CHEMBL1938433
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.87
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 773; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccc3)CC1)O2)NO
- Properties:
- ChEMBL ID: CHEMBL2390996
- Molecule type: Small molecule
- Molecular weight: 406.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.87
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Zn2+ assessed as formation of metal complexes at 50 uM after 10 mins by UV-vis spectrum analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)/C(Cc2cn(CCNC(=O)COCC(=O)NCCCCN[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)nn2)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2180757
- Molecule type: Small molecule
- Molecular weight: 1047.39
- Heavy atoms: 76
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.39
- LogP: 10.09
- Rotatable bonds: 27
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## 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/C(=O)/C(Cc2cn(CCCCCCNC(=O)CCNC(=O)CCNC(=O)CO[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)nn2)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1253575
- Molecule type: Small molecule
- Molecular weight: 1117.48
- Heavy atoms: 81
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 223.46
- LogP: 11.17
- Rotatable bonds: 30
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-NASH activity in western diet and CCl4-induced nonalcoholic steatohepatitis C57BL/6 mouse assessed as reduction in NEFA level in liver at 20 mg/kg, po administered for 12 weeks starting from week 8 and change in dose for every 5 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)C1(c2cccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5396467
- Molecular weight: 520.41
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 7.89
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.26

## 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)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5420532
- Molecular weight: 494.37
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.56
- LogP: 7.4
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of ferroptosis in human HT-1080 cells assessed as inhibition of (cystine-glutamate antiporter) system Xc- mediated cystine transport
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1nc(C2=C(C)[C@H](O)CC2)cs1
- Properties:
- ChEMBL ID: CHEMBL5271368
- Molecular weight: 205.28
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.12
- LogP: 2.05
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL401989
- Preferred name: ERASTIN
- Molecule type: Small molecule
- Molecular weight: 547.06
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 76.9
- LogP: 4.72
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SRC in human HCC827 cells assessed as blocking of SRC pulldown at 1 uM in presence of TL13-68 incubated for 2 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4548584
- Molecule type: Unknown
- Molecular weight: 599.14
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 114.52
- LogP: 6.28
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.18

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4515441
- Molecule type: Unknown
- Molecular weight: 597.12
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 114.52
- LogP: 6.05
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi MHOM/Pe/2011/Arequipa DTU 5 trypomastigotes infected in Balb/c mouse assessed as reduction in Ig-G level in serum at 20 mg/kg, po once daily for 5 consecutive days starting from day 10 post infection measured on day 100 post infection by ELISA
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: Cl.Cl.Cl.NCCN(CCN)CCNCc1ccc2c(c1)Cc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL4451604
- Molecule type: Unknown
- Molecular weight: 433.86
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 67.31
- LogP: 2.83
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.45

## 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: Cl.Cl.Cl.Cl.Cl.Cl.c1ccc2nc(CNCCN(CCNCc3ccc4ccccc4n3)CCNCc3ccc4ccccc4n3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4449798
- Molecule type: Unknown
- Molecular weight: 788.52
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 78
- LogP: 7.83
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in mouse B16F10 cells assessed as total apoptosis at 20 uM after 48 hrs using annexin V-FITC/propidium iodide staining by flow cytometry
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1914924
- Preferred name: SODIUM MASLINATE
- Molecule type: Small molecule
- Molecular weight: 494.69
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.59
- LogP: 1.87
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.43

## 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: CC1(C)CC[C@]2(C#N)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL1914932
- Molecule type: Small molecule
- Molecular weight: 453.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.25
- LogP: 6.64
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma brucei Squib 427 assessed as reduction in parasite growth incubated for 72 hrs by resazurin dye based fluorimetric analysis
- Assay organism: Trypanosoma brucei
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)N1CCCC(c2cc3ncccn3n2)C1
- Properties:
- ChEMBL ID: CHEMBL4451502
- Molecule type: Unknown
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.5
- LogP: 2.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CCCC(c2cn3cccnc3n2)C1
- Properties:
- ChEMBL ID: CHEMBL4577847
- Molecule type: Unknown
- Molecular weight: 302.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.73
- LogP: 2.84
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Kinesin-like protein KIF11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1818529
- Molecule type: Small molecule
- Molecular weight: 349.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.25
- LogP: 4.68
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 115; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL392695
- Preferred name: S-TRITYL-L-CYSTEINE
- Molecule type: Small molecule
- Molecular weight: 363.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 4.12
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3Cl)c(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3581538
- Molecule type: Small molecule
- Molecular weight: 480.01
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: COc1cccc(S(=O)(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2F)C2CCC2)c1
- Properties:
- ChEMBL ID: CHEMBL3581546
- Molecule type: Small molecule
- Molecular weight: 475.59
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.16
- LogP: 3.25
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to EYFP-tagged human ERbeta-LBD expressed in Saccharomyces cerevisiae FY250 strain assessed as fluorescence intensity at 10 uM incubated for 14 to 16 hrs by fluorescence spectroscopy based fluorescence microscopy relative to control
- Assay organism: Homo sapiens
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)COC(=O)C[C@H]4[C@@H]3C[C@@H](O)[C@@]2(O)C1
- Properties:
- ChEMBL ID: CHEMBL4764651
- Molecule type: Unknown
- Molecular weight: 380.48
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.2
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- 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: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)COC(=O)C[C@H]4[C@@H]3C[C@@H](O)[C@@]2(F)C1
- Properties:
- ChEMBL ID: CHEMBL4761432
- Molecule type: Unknown
- Molecular weight: 382.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.18
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pasteurella sp.(ATCC 67777) at a concentration of 200 ug/mL; not active
- Assay organism: Pasteurella sp.
- Target name: Pasteurella sp.
- Target type: ORGANISM
- Target organism: Pasteurella sp.

## Reference Molecule A
- Canonical SMILES: CCC[C@@H]1OC(=O)CCCCCCCCCCCCCC/C=C(\C)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL113164
- Molecule type: Small molecule
- Molecular weight: 525.77
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.09
- LogP: 5.49
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.28

## 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: CCC[C@H]1OC(=O)CCCCCCCCCCCCCC/C=C/C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL108079
- Molecule type: Small molecule
- Molecular weight: 543.74
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 156.55
- LogP: 3.04
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against LPS-deffective Escherichia coli OC2530 assessed as cell aggregation at 0.5 times MIC by light microscopy relative to untreated control
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(OC)c([C@@H](c3ccccc3)[C@](O)(CCN(C)C)c3ccccc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1673169
- Molecule type: Small molecule
- Molecular weight: 456.59
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.82
- LogP: 5.22
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## 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: N[C@@H]1CONC1=O
- Properties:
- ChEMBL ID: CHEMBL771
- Preferred name: CYCLOSERINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 102.09
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: -1.62
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 1