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 HepG2 cells assessed as reduction in cell viability after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2cc(C(=O)NCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4215217
- Molecule type: Small molecule
- Molecular weight: 567.09
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.25
- LogP: 5.98
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.23

## 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 IC50; relation =; value 3480; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3cc(Cl)ccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL292314
- Molecule type: Small molecule
- Molecular weight: 232.71
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 3.35
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: E3 SUMO-protein ligase CBX4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4640186
- Molecule type: Unknown
- Molecular weight: 1442.68
- Heavy atoms: 103
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 445.22
- LogP: 3.09
- Rotatable bonds: 39
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.41
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4635096
- Molecule type: Unknown
- Molecular weight: 1462.51
- Heavy atoms: 100
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 15
- TPSA: 416.12
- LogP: 4.96
- Rotatable bonds: 36
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.41
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuronal nicotinic acetylcholine receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#Cc1cncc([C@@H]2CCCN2C)c1
- Properties:
- ChEMBL ID: CHEMBL111659
- Preferred name: ALTINICLINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 186.26
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.83
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CCc1cncc(C2CCCN2C)c1
- Properties:
- ChEMBL ID: CHEMBL111526
- Molecule type: Small molecule
- Molecular weight: 190.29
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 2.41
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in DIO C57BL/6 mouse assessed as aspartate aminotransferase level in plasma at 100 nmol/kg, sc administered once daily for 7 days
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5182331
- Molecular weight: 5588.28
- Heavy atoms: 394
- Hydrogen bond donors: 67
- Hydrogen bond acceptors: 76
- TPSA: 2135.18
- LogP: -9.84
- Rotatable bonds: 206
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## 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: CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5181266
- Molecular weight: 5420.14
- Heavy atoms: 383
- Hydrogen bond donors: 66
- Hydrogen bond acceptors: 73
- TPSA: 2042.09
- LogP: -11.45
- Rotatable bonds: 197
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Half-minimal decrease in the accumulation of DOPA (3,4-dihydroxyphenylalanine) in rat hemispheral brain;Inactive at 50 uM/Kg
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN[C@H]1CCc2cccc(CS(=O)(=O)C(F)(F)F)c2C1.Cl
- Properties:
- ChEMBL ID: CHEMBL2021524
- Molecule type: Small molecule
- Molecular weight: 371.85
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.86

## 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 ED50; units umol.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN[C@@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.Cl
- Properties:
- ChEMBL ID: CHEMBL554220
- Molecule type: Small molecule
- Molecular weight: 373.82
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Phosphatidylserine lipase ABHD16A
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCP(=O)(F)OC
- Properties:
- ChEMBL ID: CHEMBL113262
- Preferred name: METHOXYARACHIDONOYL FLUOROPHOSPHONATE
- Molecule type: Small molecule
- Molecular weight: 370.49
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 7.94
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.16

## 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: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC)COP(C)(=O)F
- Properties:
- ChEMBL ID: CHEMBL473511
- Molecule type: Small molecule
- Molecular weight: 450.57
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 7.39
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Aspergillus fumigatus RCMB 02568 assessed as diameter of zone inhibition at 100 ug/ml after 48 hrs by agar well diffusion assay
- Assay organism: Aspergillus fumigatus
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccc(Cl)cc2)ccc1C(=O)N/N=C/c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4171680
- Molecule type: Small molecule
- Molecular weight: 384.27
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.35
- LogP: 5.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2cccc(Cl)c2)ccc1C(=O)N/N=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4160000
- Molecule type: Small molecule
- Molecular weight: 367.81
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.35
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: FACS-based assay to assess parasite growth inhibition 96 hr Measured in Cell-Based System Using Flow Cytometry - 2126-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488774]
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: Erythrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)S(=O)(=O)c3ccc(F)cc3)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccccc4)cc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1898554
- Molecule type: Small molecule
- Molecular weight: 804.98
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 135.74
- LogP: 7.82
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 1; units nM; pChEMBL 9; comment active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN([C@@H](C)COC(=O)C(C)(C)C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1882496
- Molecule type: Small molecule
- Molecular weight: 768.95
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 143.58
- LogP: 7.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to polybromo-1 (3) (unknown origin) by ITC analysis
- Assay organism: Homo sapiens
- Target name: Protein polybromo-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCC[C@H](Oc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL4750084
- Molecule type: Unknown
- Molecular weight: 362.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.5
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1867; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC[C@@H](O)[C@@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL4788561
- Molecule type: Unknown
- Molecular weight: 302.33
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 115.73
- LogP: 0.36
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as inhibition of cell proliferation after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(-c2cc(C(=O)NCCN(C)C)c3ccc4c(c3n2)CCCC4)cc1
- Properties:
- ChEMBL ID: CHEMBL4539192
- Molecule type: Unknown
- Molecular weight: 430.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.33
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(C(=O)NCCN(C)C)c3ccc4c(c3n2)CCCC4)cc1
- Properties:
- ChEMBL ID: CHEMBL4559516
- Molecule type: Unknown
- Molecular weight: 387.53
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 45.23
- LogP: 4.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)OCc3cccnc3)C[C@H]2[C@H](O)/C=C/C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL5174852
- Molecular weight: 415.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.95
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)c3ccccn3)C[C@H]2[C@H](O)/C=C/C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL5201025
- Molecular weight: 385.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.72
- LogP: 3.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human carbonic anhydrase 9 at >100 uM preincubated for 15 mins by stopped flow CO2 hydrase assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C[C@H]2C[C@H](C[C@H](CCc3ccc(O)cc3O)O2)O1
- Properties:
- ChEMBL ID: CHEMBL2391085
- Molecule type: Small molecule
- Molecular weight: 278.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.83

## 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: O=C1C=CC[C@H](C[C@@H](O)CCc2ccc(O)cc2)O1
- Properties:
- ChEMBL ID: CHEMBL250638
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.95
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at PIEZO1 in human CD4+ T cell assessed as intracellular calcium influx measured for 30 mins by flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: CD4+ T cell
- Target name: Piezo-type mechanosensitive ion channel component 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(C(F)(F)F)c(CSc2nnc(-c3cnccn3)o2)c1
- Properties:
- ChEMBL ID: CHEMBL5568319
- Molecular weight: 406.31
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.7
- LogP: 4.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.46

## 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: FC(F)(F)c1ccccc1CSc1nnc(-c2cnccn2)o1
- Properties:
- ChEMBL ID: CHEMBL5542789
- Molecular weight: 338.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.7
- LogP: 3.84
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human 5HT2B receptor
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(COc2ccc(Cl)cc2OC2CNC2)cs1
- Properties:
- ChEMBL ID: CHEMBL3260335
- Molecule type: Small molecule
- Molecular weight: 310.81
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 43.38
- LogP: 3.03
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 529; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3260336
- Molecule type: Small molecule
- Molecular weight: 339.77
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 3.86
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH radical scavenging activity at 1 mM after 30 mins by spectrophotometric method relative to control
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2CC(=O)Nc3ccccc32)cc1O
- Properties:
- ChEMBL ID: CHEMBL4441778
- Molecule type: Unknown
- Molecular weight: 269.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 2.87
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.88

## 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: COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL4540366
- Molecule type: Unknown
- Molecular weight: 283.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 2.73
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0