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: Antibacterial activity against efflux pump lacking Escherichia coli assessed as inhibition of bacterial growth
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC#Cc1ccc(N2C[C@H](CO)OC2=O)cc1F
- Properties:
- ChEMBL ID: CHEMBL5205131
- Molecular weight: 307.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.07
- LogP: 1.06
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72400; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: COC(=O)Cn1cc(C#Cc2ccc(N3C[C@H](CO)OC3=O)cc2F)cn1
- Properties:
- ChEMBL ID: CHEMBL5192651
- Molecular weight: 373.34
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.89
- LogP: 0.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 NL4-3 expressing NanoLuc-sec infected in human MT4 cells assessed as reduction in viral replication measured after 3 days by bright Glo-luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4796343
- Molecule type: Unknown
- Molecular weight: 411.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.2
- LogP: 4.1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4110; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5089165
- Molecule type: Unknown
- Molecular weight: 495.6
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.02
- LogP: 2.95
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LSD1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4749146
- Molecule type: Unknown
- Molecular weight: 407.56
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 64.6
- LogP: 3.6
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CCCN2CC(CN[C@H]3C[C@@H]3c3ccccc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4750725
- Molecule type: Unknown
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 64.6
- LogP: 2.82
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effect on cell growth in A549 cells by colony-forming 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[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL159
- Preferred name: VINBLASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 810.99
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 154.1
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1N)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
- Properties:
- ChEMBL ID: CHEMBL376130
- Molecule type: Small molecule
- Molecular weight: 398.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.48
- LogP: 2.46
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human neutrophil elastase assessed as cleavage of substrate N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methyl-coumarin at 600 nM after 10 hrs by fluorescence microplate reader
- Assay organism: Homo sapiens
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1808523
- Molecule type: Small molecule
- Molecular weight: 308.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.19
- LogP: 3.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.7

## 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: COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1808514
- Molecule type: Small molecule
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.19
- LogP: 2.82
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human acid ceramidase
- Assay organism: Homo sapiens
- Target name: Acid ceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCNC(=O)n1nc(C)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4754069
- Molecule type: Unknown
- Molecular weight: 277.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 3.35
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3740827
- Molecule type: Small molecule
- Molecular weight: 404.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.24
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human UCH1 cells assessed as inhibition of cell proliferation at 1 uM incubated for 5 days by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: UCH1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncncc12
- Properties:
- ChEMBL ID: CHEMBL5288779
- Molecular weight: 330.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## 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: N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
- Properties:
- ChEMBL ID: CHEMBL1652738
- Molecule type: Small molecule
- Molecular weight: 340.34
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.9
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Bacteroides uniformis strain: DSM6597 for biotransformation under anaerobic condition. The drug concentrations were measured over 6 timepoints collected between 0 and 12 hours of incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: Bacteroides uniformis
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL24
- Preferred name: ATENOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.34
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.58
- LogP: 0.45
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolized label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound NOT metabolized; comment No Biotransformation Occurred For Drug Atenolol, For The Bacteria Bacteroides Uniformis.

## Query Molecule B
- Canonical SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1064
- Preferred name: SIMVASTATIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 418.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]raclopride from human dopamine D3 receptor expressed in HEK293 cells by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c3c1-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.Cl
- Properties:
- ChEMBL ID: CHEMBL2397380
- Molecule type: Small molecule
- Molecular weight: 317.82
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 3.58
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CN1CCc2ccc(Cc3ccccc3)c3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
- Properties:
- ChEMBL ID: CHEMBL2397381
- Molecule type: Small molecule
- Molecular weight: 393.91
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 4.86
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human OVCAR-3 cells assessed as inhibition of cell growth incubated for 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL5275584
- Molecular weight: 470.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 162.87
- LogP: -0.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.39

## 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: Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL5282995
- Molecular weight: 484.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 162.87
- LogP: 0.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFP-tagged GR nuclear translocation in human HaCaT cells at 2.5 uM after 1 hr using Hoechst staining by fluorescence microscopy relative to control
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1915270
- Molecule type: Small molecule
- Molecular weight: 372.51
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 3.08
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.78

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1915269
- Molecule type: Small molecule
- Molecular weight: 374.48
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.83
- LogP: 2.57
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nav1.7 expressed in HEK-293 cells at -130 to -110 mV holding potential by whole-cell voltage clamp analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3318139
- Molecule type: Protein
- Molecular weight: 3663.51
- Heavy atoms: 252
- Hydrogen bond donors: 51
- Hydrogen bond acceptors: 51
- TPSA: 1386.87
- LogP: -7.23
- Rotatable bonds: 70
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3318138
- Molecule type: Protein
- Molecular weight: 3863.75
- Heavy atoms: 267
- Hydrogen bond donors: 53
- Hydrogen bond acceptors: 52
- TPSA: 1431.76
- LogP: -5.63
- Rotatable bonds: 75
- Ring count: 12
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against rat C6 cells after 48 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: C6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=[P@]1(c2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2031037
- Molecule type: Small molecule
- Molecular weight: 544.58
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 5.69
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: COc1ccc([P@]2(=O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL2031058
- Molecule type: Small molecule
- Molecular weight: 574.61
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.45
- LogP: 5.7
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 assessed as reduction in parasite growth at 20 uM incubated for 72 hrs by DAPI staining based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2c(Cc3cccc(O)c3O)c(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL4525888
- Molecule type: Unknown
- Molecular weight: 376.36
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 3.87
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## 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=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL117
- Preferred name: CHRYSIN
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1