jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells expressing EGFR assessed as reduction in cell viability incubated for 24 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: O=C(Cc1csc2nc3ccccc3n12)Nc1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL4798627
- Molecule type: Unknown
- Molecular weight: 323.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.63
- LogP: 3.44
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: O=C(Cc1csc2nc3ccccc3n12)Nc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5173408
- Molecular weight: 357.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.4
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of neurite outgrowth in E7 chicken spinal cord neurons at 50 uM after 2 days
- Assay organism: Gallus gallus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL447891
- Preferred name: INTEGERRIMIDE B
- Molecule type: Protein
- Molecular weight: 766.94
- Heavy atoms: 55
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 230.93
- LogP: 0.38
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL506949
- Preferred name: INTEGERRIMIDE A
- Molecule type: Protein
- Molecular weight: 780.97
- Heavy atoms: 56
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 230.93
- LogP: 0.77
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as potassium ferricyanide reduction at 0.05 mg/ml after 20 min by spectrophotometric analysis
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL146
- Preferred name: BUTYLATED HYDROXYTOLUENE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 220.36
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.3
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.69

## 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=c1ccc2cc(O)c(O)cc2o1
- Properties:
- ChEMBL ID: CHEMBL244743
- Preferred name: ESCULETIN
- Molecule type: Small molecule
- Molecular weight: 178.14
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 1.2
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of POP in intact human LN229 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: LN229
- Target name: Prolyl endopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL2159748
- Molecule type: Small molecule
- Molecular weight: 345.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 64.41
- LogP: 2.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2159745
- Molecule type: Small molecule
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.2
- LogP: 2.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6 mouse assessed as induction of convulsions at 3 mg/kg, ip during 3 hrs study
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccc(F)cc2F)O1
- Properties:
- ChEMBL ID: CHEMBL4574977
- Molecule type: Unknown
- Molecular weight: 376.36
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.28
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2)O1
- Properties:
- ChEMBL ID: CHEMBL3805542
- Molecule type: Small molecule
- Molecular weight: 358.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.14
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human DU145 cells at 0.1 to 10 uM after 48 to 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4462395
- Molecule type: Unknown
- Molecular weight: 392.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.82
- LogP: 5.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4443342
- Molecule type: Unknown
- Molecular weight: 389.25
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.61
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in serum calcium in vitamin D deficient CD1 mouse at 181.5 ug/mg, ip after 24 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL846
- Preferred name: CALCITRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.52

## 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: C[C@H](CCCC(C)(C)O)C1CC[C@H]2/C(=C/C=C3\C[C@@H](O)C4=CCCO[C@@H]4C3)CCC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL239096
- Molecule type: Small molecule
- Molecular weight: 442.68
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 6.5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Caspase-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COCc3cn(CCF)nn3)cc21
- Properties:
- ChEMBL ID: CHEMBL518382
- Molecule type: Small molecule
- Molecular weight: 545.57
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 114.7
- LogP: 2.49
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18.3; units nM; pChEMBL 7.74

## Query Molecule B
- Canonical SMILES: O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cc(F)cc(F)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL456592
- Molecule type: Small molecule
- Molecular weight: 530.52
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.99
- LogP: 4.07
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
- Assay organism: Homo sapiens
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL367106
- Molecule type: Small molecule
- Molecular weight: 581.68
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.39
- LogP: 5.42
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL359486
- Molecule type: Small molecule
- Molecular weight: 540.63
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.05
- LogP: 5.05
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant ECE1 by fluorimetry
- Assay organism: Homo sapiens
- Target name: Endothelin-converting enzyme 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL479579
- Preferred name: PHOSPHORAMIDON
- Molecule type: Small molecule
- Molecular weight: 543.51
- Heavy atoms: 37
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 210.67
- LogP: 0.23
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: O=C(CC(S)C(F)(F)C(F)(F)F)NC(Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL558146
- Molecule type: Small molecule
- Molecular weight: 371.33
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: 2.68
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF10A cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4167015
- Molecule type: Small molecule
- Molecular weight: 384.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 5.05
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the binding affinity towards Opioid receptor delta 1 in rat brain homogenates using [3H]DIDI as radioligand
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
- Properties:
- ChEMBL ID: CHEMBL608246
- Molecule type: Small molecule
- Molecular weight: 416.52
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.72
- LogP: 4.01
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.81; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL608245
- Molecule type: Small molecule
- Molecular weight: 442.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.72
- LogP: 4.57
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Intracellular Trypanosomes Measured in Cell-Based/Microorganism System Using Plate Reader - 2017-01_Inhibitor_Dose_DryPowder_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1968]
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN(C)C(=O)C2CCCN(Cc3ccc(F)cc3)C2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1710224
- Molecule type: Small molecule
- Molecular weight: 414.52
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.01
- LogP: 3.76
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 4329; units nM; pChEMBL 5.36; comment Active

## Query Molecule B
- Canonical SMILES: O=C(COc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL1734063
- Molecule type: Small molecule
- Molecular weight: 289.25
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.97
- LogP: 1.72
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 72 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: N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc([As](O)O)cc1)C(=O)NCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1743599
- Molecule type: Small molecule
- Molecular weight: 548.41
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 228.38
- LogP: -3.08
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51000; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: CC(C)(SCC(=O)Nc1ccc([As](O)O)cc1)[C@@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1079328
- Molecule type: Small molecule
- Molecular weight: 390.29
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 132.88
- LogP: -0.77
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL385175
- Molecule type: Small molecule
- Molecular weight: 727.84
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.37
- LogP: 8.16
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL333518
- Molecule type: Small molecule
- Molecular weight: 639.68
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 103.27
- LogP: 6.19
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.05