jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Fe3+ in ferric ammonium citrate loaded C57BL6/J mouse brain primary astrocytes assessed as iron depletion at 100 uM treated 2 hrs post 125 uM FAC loading measured after 2 hrs by ICP-MS analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
- Properties:
- ChEMBL ID: CHEMBL556
- Preferred name: DEFEROXAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 560.69
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 205.84
- LogP: 0.92
- Rotatable bonds: 23
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.06

## 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: CCCCC[C@]12CC[C@@H](CC1)[C@@H](C(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O)C2
- Properties:
- ChEMBL ID: CHEMBL4210574
- Molecule type: Small molecule
- Molecular weight: 767.02
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 208.92
- LogP: 4.86
- Rotatable bonds: 29
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: MNK1 In Vitro Kinase Assay (Assay 3): MNK1 Data can be obtained from the MNK1 Z′-LYTE® assay. The MNK1 Z′-LYTE® screening protocol and assay conditions are also described on www.invitrogen.com.
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12
- Properties:
- ChEMBL ID: CHEMBL5204310
- Molecular weight: 460.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 94.93
- LogP: 3.97
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1; comment 552263

## Query Molecule B
- Canonical SMILES: Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(Cl)nc3O[C@@H]3COC[C@H]3O)c12
- Properties:
- ChEMBL ID: CHEMBL5840410
- Molecular weight: 489.99
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 118.82
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human poliovirus 1 10236 infected in human HeLa cells assessed as reduction in virus-induced cytopathic effect after 72 hrs by crystal violet staining-based assay
- Assay organism: Poliovirus 1
- Target name: Poliovirus 1
- Target type: ORGANISM
- Target organism: Poliovirus 1

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)CCCCSc2ccc(C3=NCCO3)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL4440889
- Molecule type: Unknown
- Molecular weight: 359.52
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 38.66
- LogP: 4.98
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)CCCCOc2ccc(C3=NCCO3)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL166427
- Molecule type: Small molecule
- Molecular weight: 343.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.89
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic activity measured for 5-hydroxytryptamine 2A receptor using [3H]-MDL- 100,907 as radioligand in rat cortical homogenates.
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(N)Cc1c2c(c(Br)c3c1OCC3)OCC2
- Properties:
- ChEMBL ID: CHEMBL101008
- Molecule type: Small molecule
- Molecular weight: 298.18
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.48
- LogP: 2.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14.8; units nM; pChEMBL 7.83

## Query Molecule B
- Canonical SMILES: CC(N)Cc1c2ccoc2c(Br)c2ccoc12
- Properties:
- ChEMBL ID: CHEMBL149024
- Molecule type: Small molecule
- Molecular weight: 294.15
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.3
- LogP: 3.83
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 9.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin resistant Staphylococcus aureus clinical isolate 003 in presence of phosphatidylglycerol
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCc1c(-c2ccc(OCC(=O)CN[C@H](CCCNC(=N)N)C(=O)OC)cc2OCC(=O)CN[C@H](CCCNC(=N)N)C(=O)OC)oc2cc(OC)cc(O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5564790
- Molecular weight: 868.99
- Heavy atoms: 62
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 16
- TPSA: 312.73
- LogP: 1.98
- Rotatable bonds: 29
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## 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: CCCCCCc1c(-c2ccc(OCCCCNCCCN)cc2OCCCCNCCCN)oc2cc(OC)cc(O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5566212
- Molecular weight: 640.87
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 154.23
- LogP: 5.49
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: SW1353
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)ccc4Cl)CCC3)C(F)(F)F)cc12
- Properties:
- ChEMBL ID: CHEMBL3421892
- Molecule type: Small molecule
- Molecular weight: 498.86
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.43
- LogP: 5.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.5; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CC[C@@]12C[C@@](C)(O)[C@](O)(c3nccs3)C[C@H]1CCc1cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL3421879
- Molecule type: Small molecule
- Molecular weight: 359.49
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against herpes simplex virus 2 G infected in HEL cells assessed as reduction in virus-induced cytopathogenicity by microscopic analysis
- Assay organism: Human alphaherpesvirus 2
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
- Properties:
- ChEMBL ID: CHEMBL1540
- Preferred name: PENCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.26
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## 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 EC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2CCCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL258513
- Molecule type: Small molecule
- Molecular weight: 223.24
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.82
- LogP: -0.53
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity in human bradykinin B1 receptor by FLIPR method
- Assay organism: Homo sapiens
- Target name: B1 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1(c2ccccc2C(F)(F)F)CCC(CNc2ncccc2NC(=O)c2ccno2)CC1
- Properties:
- ChEMBL ID: CHEMBL234097
- Molecule type: Small molecule
- Molecular weight: 469.47
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.84
- LogP: 5.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.45; units nM; pChEMBL 9.35

## Query Molecule B
- Canonical SMILES: N#CC1(c2ccccc2C(F)(F)F)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL234096
- Molecule type: Small molecule
- Molecular weight: 484.44
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.81
- LogP: 6.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine kidney TNAP using para-nitrophenylphosphate as substrate preincubated for 10 mins at pH 7.8 followed by substrate addition
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: c1ccc([C@H]2CN3CCSC3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL1454
- Preferred name: LEVAMISOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 204.3
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.6
- LogP: 2.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 47000; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: C1=CN2CC(c3cc4ccccc4o3)N=C2S1
- Properties:
- ChEMBL ID: CHEMBL3774470
- Molecule type: Small molecule
- Molecular weight: 242.3
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 28.74
- LogP: 3.36
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-FAM-Bid peptide binding to Bcl-XL (unknown origin) by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Bcl-2-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCc1ccccc1)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3971226
- Molecule type: Small molecule
- Molecular weight: 604.71
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 147.51
- LogP: 5.49
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(C(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3947409
- Molecule type: Small molecule
- Molecular weight: 561.64
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 135.48
- LogP: 5.15
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Neuropeptide Y receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccccc3C(=O)O)c3ccccc3C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL1485064
- Molecule type: Small molecule
- Molecular weight: 569.6
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 142.11
- LogP: 4.83
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.2

## 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 EC50; relation >; value 11810; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1F
- Properties:
- ChEMBL ID: CHEMBL1545377
- Molecule type: Small molecule
- Molecular weight: 368.36
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.42
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK93
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(CC(N)=O)c4ccccc43)cc1C2
- Properties:
- ChEMBL ID: CHEMBL521076
- Molecule type: Small molecule
- Molecular weight: 462.47
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 148.53
- LogP: -0.05
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4cc(Cl)ccc43)cc1C2
- Properties:
- ChEMBL ID: CHEMBL471706
- Molecule type: Small molecule
- Molecular weight: 439.86
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 116.3
- LogP: 1.64
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunostimulatory activity in activated NKT cells assessed as induction of IFNgamma production
- Assay cell type: NKT
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)O)OC(=O)CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2011428
- Molecule type: Small molecule
- Molecular weight: 800.2
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 174.12
- LogP: 9.17
- Rotatable bonds: 40
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.03

## 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: CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](C)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL2011429
- Molecule type: Small molecule
- Molecular weight: 1038.62
- Heavy atoms: 72
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 177.2
- LogP: 14.81
- Rotatable bonds: 55
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells assessed as decrease in cell viability after 24 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)c12
- Properties:
- ChEMBL ID: CHEMBL65320
- Preferred name: AGATHISFLAVONE
- Molecule type: Small molecule
- Molecular weight: 538.46
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 181.8
- LogP: 5.13
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)/C=C\c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4167976
- Molecule type: Small molecule
- Molecular weight: 724.67
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 222.65
- LogP: 4.72
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli W assessed as growth inhibition up to 300 ug/ml
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: N[C@@]1(C(=O)O)CCC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3273923
- Molecule type: Small molecule
- Molecular weight: 145.16
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: -0.69
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: N[C@@]1(C(=O)O)CCC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3273922
- Molecule type: Small molecule
- Molecular weight: 145.16
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: -0.69
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0