jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 29213
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccccn2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL204728
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.67
- LogP: 3.31
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.78

## 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 MIC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1C[C@@H](CN(Cc2ccccc2)Cc2ccc(F)cc2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL379398
- Molecule type: Small molecule
- Molecular weight: 328.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 3.28
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]nisoxetine from Sprague-dawley rat NET by liquid scintillation spectrophotometry
- Assay organism: Rattus norvegicus
- Target name: Transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNCCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL461444
- Molecule type: Small molecule
- Molecular weight: 383.75
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 27.82
- LogP: 6.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: CNCC[C@@H](c1cccs1)c1cccc2[nH]ccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL511690
- Molecule type: Small molecule
- Molecular weight: 306.86
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 27.82
- LogP: 4.39
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [18F]PET binding to dopamine transporter of human brain
- Assay organism: Homo sapiens
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL186119
- Molecule type: Small molecule
- Molecular weight: 356.23
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.84

## 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 Ki; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: O=C(OCCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL184807
- Molecule type: Small molecule
- Molecular weight: 370.26
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus pneumoniae ATCC 49619 at 64 ug/mL by broth microdilution method
- Assay organism: Streptococcus pneumoniae
- Target name: Streptococcus pneumoniae
- Target type: ORGANISM
- Target organism: Streptococcus pneumoniae

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H](O)[C@H]2C[C@@H](CO)C[C@@H](C)[C@@H]2[C@H]1/C=C/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2385863
- Molecule type: Small molecule
- Molecular weight: 306.4
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 2.39
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.42

## 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@@H]1C[C@@](C)(O)Cc2ccc(CO)c(/C=C/C=C/C(=O)O)c21
- Properties:
- ChEMBL ID: CHEMBL2385862
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 2.63
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in Albino mouse assessed as decrease in line of immobilization at 10 mmol/Kg, po administered through intragastric tube measured after 40 mins by tail suspension test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CSCCc1c(O)nc(SCCN2CCCC2)[nH]c1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL5434079
- Molecular weight: 351.93
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 69.22
- LogP: 1.99
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.58

## 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)c1c(O)nc(SCCN2CCCC2)[nH]c1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL5395487
- Molecular weight: 319.86
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.22
- LogP: 2.21
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spiperone as radioligand
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL194727
- Molecule type: Small molecule
- Molecular weight: 385.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 3.17
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)nc1
- Properties:
- ChEMBL ID: CHEMBL197162
- Molecule type: Small molecule
- Molecular weight: 425.34
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 3.86
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT1 Activation
- Target name: Signal transducer and activator of transcription 1-alpha/beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)c2cc(C3CC3)on2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1698563
- Molecule type: Small molecule
- Molecular weight: 288.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.59
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 29976; units nM; pChEMBL 4.52; comment inactive

## Query Molecule B
- Canonical SMILES: COc1cc(NC(=O)c2cc(C3CC3)on2)ccc1Br
- Properties:
- ChEMBL ID: CHEMBL1729319
- Molecule type: Small molecule
- Molecular weight: 337.17
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.36
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human PC3 cells after 4 days by WST-8 based assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(Oc2ccccc2)cc1)c1cc(C(=O)c2nc3ccccc3s2)c(O)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL258819
- Molecule type: Small molecule
- Molecular weight: 483.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 116.95
- LogP: 5.67
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.21

## 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 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL51483
- Preferred name: GOSSYPOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 518.56
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 155.52
- LogP: 6.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to His6/FLAG-tagged SMARCA4 (unknown origin) by isothermal titration calorimetric assay
- Assay organism: Homo sapiens
- Target name: Transcription activator BRG1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nnc2c([nH]c3ccccc32)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5183240
- Molecular weight: 260.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 3.36
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL5207330
- Molecular weight: 327.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.58
- LogP: 1.49
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HIF-1alpha transactivation assays: NIH3T3-EPO-luc cells were maintained at 37° C. in a humidified atmosphere containing 5% CO2 in DMEM supplemented with 10% fetal calf serum (FBS), and 1% (v/v) penicillin/streptomycin. Deferoxamine (DFX) was purchased from Sigma-Aldrich (USA). Cells (1×104/well in 96-well plates) were seeded the day before the assay. The next day, the cells were stimulated with increasing concentrations of either Cannabidiol (CBD), VCE-004 or compounds II to X. After six hours of stimulation the cells were lysed in 25 mM Tris-phosphate pH 7.8, 8 mM MgCl2, 1 mM DTT, 1% Triton X-100, and 7% glycerol during 15 min at RT in a horizontal shaker. Luciferase activity was measured using a microplate luminometer (Berthold) following the instructions of the luciferase assay kit (Promega, Madison. Wis., USA).
- Assay organism: Homo sapiens
- Target name: Hypoxia-inducible factor 1-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C(=O)C(CCCCC)=C(NC)C1=O
- Properties:
- ChEMBL ID: CHEMBL5958788
- Molecular weight: 357.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.4
- LogP: 4.55
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2800; units nM; pChEMBL 5.55; comment 1000507

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C(=O)C(CCCCC)=C(NCC)C1=O
- Properties:
- ChEMBL ID: CHEMBL6063760
- Molecular weight: 371.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.4
- LogP: 4.94
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: Sodium Channel, Site 2 radioligand binding (ligand: [3H] Batrachotoxin)
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
- Properties:
- ChEMBL ID: CHEMBL1221512
- Molecule type: Small molecule
- Molecular weight: 559.8
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 136.82
- LogP: 1.75
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 493; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL305660
- Preferred name: EBASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 469.67
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 7.22
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Fluormone AL Green from androgen receptor ligand binding domain (unknown origin) after 4 hrs by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: O=C(O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1)c1ccc(F)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2440233
- Molecule type: Small molecule
- Molecular weight: 509.46
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.68
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: P388/ADR
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(OCCOCCOCCOCCOCCOCCOCCOc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)cc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL387435
- Molecule type: Small molecule
- Molecular weight: 830.84
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 215.18
- LogP: 5.61
- Rotatable bonds: 25
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.05

## 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: O=c1cc(-c2ccc(OCCOc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)cc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL216170
- Molecule type: Small molecule
- Molecular weight: 566.52
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 159.8
- LogP: 5.51
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@H](Oc2ccnc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4757655
- Molecule type: Unknown
- Molecular weight: 458.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 82.3
- LogP: 6.12
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.34

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

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

## Query Molecule B
- Canonical SMILES: C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL4161733
- Molecule type: Small molecule
- Molecular weight: 410.92
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 6.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the inhibition of K+ -evoked glutamate release through block of voltage-gated [Ca2+] -channels, in the rat brain synaptosomal preparations
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/N=C(\N)Nc2ccc3c4c(cccc24)CC3)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL28853
- Molecule type: Small molecule
- Molecular weight: 367.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 59.64
- LogP: 5.16
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: N=C(Nc1ccc2c3c(cccc13)CC2)Nc1ccc2c3c(cccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL307395
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 47.91
- LogP: 5.65
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.1