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: Antibacterial activity against Escherichia coli ATCC 25922 at 16 to 64 mg/mL
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3C)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL437733
- Molecule type: Small molecule
- Molecular weight: 741.92
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 168.75
- LogP: 3.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.36

## 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: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(c3ccc(N4CCOCC4)c(F)c3)C(=O)O[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL374403
- Molecule type: Small molecule
- Molecular weight: 803.92
- Heavy atoms: 57
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 159.68
- LogP: 4.9
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: inducer
- Target name: ATP-binding cassette sub-family C member 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)COc1cc(Cl)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL194458
- Preferred name: 2,4,5-TRICHLOROPHENOXYACETIC ACID
- Molecule type: Small molecule
- Molecular weight: 255.48
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 3.11
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: inducer 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 inducer [+]
- type Activity; comment inducer [+]

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL224867
- Preferred name: TAUROCHOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 515.71
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 144.16
- LogP: 2.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration was evaluated against human respiratory syncytial virus,(HRSV) strain A2.
- Assay organism: Human respiratory syncytial virus
- Target name: Human orthopneumovirus
- Target type: ORGANISM
- Target organism: Human orthopneumovirus

## Reference Molecule A
- Canonical SMILES: O=S(=O)(O)c1cc(Nc2nc(Nc3cccc(S(=O)(=O)N(CCO)CCO)c3)nc(Nc3cccc(S(=O)(=O)N(CCO)CCO)c3)n2)ccc1-c1ccc(Nc2nc(Nc3cccc(S(=O)(=O)N(CCO)CCO)c3)nc(Nc3cccc(S(=O)(=O)N(CCO)CCO)c3)n2)cc1S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL1160583
- Molecule type: Small molecule
- Molecular weight: 1535.69
- Heavy atoms: 102
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 32
- TPSA: 569.62
- LogP: 0.58
- Rotatable bonds: 39
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: NC(=O)CCN(CCC(N)=O)S(=O)(=O)c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)N(CCC(N)=O)CCC(N)=O)cc3)nc(Nc3ccc(-c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)N(CCC(N)=O)CCC(N)=O)cc6)nc(Nc6ccc(S(=O)(=O)N(CCC(N)=O)CCC(N)=O)cc6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1160586
- Molecule type: Small molecule
- Molecular weight: 1751.9
- Heavy atoms: 118
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 32
- TPSA: 752.5
- LogP: -0.36
- Rotatable bonds: 47
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro Cytotoxic concentration which reduced G 910-6p2 (post-AZT) infected MT-2 cells by 50 percent
- Assay organism: Homo sapiens
- Assay cell type: MT2
- Target name: MT2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL276563
- Molecule type: Small molecule
- Molecular weight: 283.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 153.31
- LogP: -0.88
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.37

## 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 IC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against DENV2 infected in human Huh7 cells assessed as reduction in virus titer in cell supernatant by measuring inhibition of plaque formation using VeroE6 cells preincubated with viral infected Huh7 cells for 48 hrs and measured following infection of VeroE6 cells with supernatants for 7 days by plaque assay based crystal violet staining analysis
- Assay organism: dengue virus type 2
- Assay cell type: Huh-7
- Target name: dengue virus type 2
- Target type: ORGANISM
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4859856
- Molecule type: Unknown
- Molecular weight: 639.63
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.75
- LogP: 7.29
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4855476
- Molecule type: Unknown
- Molecular weight: 583.64
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 127.59
- LogP: 5.71
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells coexpressing Gq/Gi and EAAC1 assessed as intracellular calcium production measured every 1.5 secs for 60 secs by Fluo-4-AM based fluorometry
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.N[C@]1(C(=O)O)C[C@@]1(F)CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL2058381
- Molecule type: Small molecule
- Molecular weight: 249.65
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 117.69
- LogP: -0.81
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 85600; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: N[C@@H](CCP(=O)(O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL33567
- Molecule type: Small molecule
- Molecular weight: 183.1
- Heavy atoms: 11
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 120.85
- LogP: -1.03
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at human adenosine A2A receptor assessed as stimulation of [3H]cAMP accumulation in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL414055
- Molecule type: Small molecule
- Molecular weight: 924.84
- Heavy atoms: 66
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 209.79
- LogP: 4.49
- Rotatable bonds: 21
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 173.78; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL464859
- Preferred name: NECA
- Molecule type: Small molecule
- Molecular weight: 308.3
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 148.41
- LogP: -1.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.76
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: 28S rRNA (cytosine-C(5))-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3c[n+]1CC2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4784456
- Molecule type: Unknown
- Molecular weight: 731.31
- Heavy atoms: 50
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 129.49
- LogP: 0.63
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.1

## 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: COc1c(OCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL4787313
- Molecule type: Unknown
- Molecular weight: 715.27
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 129.49
- LogP: 0.35
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiamoebic activity against trophozoite stage of Entamoeba histolytica HM-1:IMSS after 72 hrs by microdilution method
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCO
- Properties:
- ChEMBL ID: CHEMBL137
- Preferred name: METRONIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 171.16
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.19
- LogP: 0.09
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1810; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3605263
- Molecule type: Small molecule
- Molecular weight: 275.26
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 87.26
- LogP: 1.99
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Bacteroides caccae strain: DSM19024 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 caccae
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL635
- Preferred name: PREDNISONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 358.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.67
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.78

## 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 Prednisone, For The Bacteria Bacteroides Caccae.

## Query Molecule B
- Canonical SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
- Properties:
- ChEMBL ID: CHEMBL1370
- Preferred name: BUDESONIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 430.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.72
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha by luminescent kinase assay
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
- Properties:
- ChEMBL ID: CHEMBL1934300
- Molecule type: Small molecule
- Molecular weight: 347.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.78
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33.6; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: C=CC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1
- Properties:
- ChEMBL ID: CHEMBL1934305
- Molecule type: Small molecule
- Molecular weight: 401.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 81.85
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse p56 Lck tyrosine kinase
- Assay organism: Mus musculus
- Target name: Proto-oncogene tyrosine-protein kinase LCK
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(NC(=O)c2sc(N)nc2C)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL307976
- Molecule type: Small molecule
- Molecular weight: 275.38
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 3.21
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: Cc1cccc(Cl)c1NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
- Properties:
- ChEMBL ID: CHEMBL334333
- Molecule type: Small molecule
- Molecular weight: 381.89
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 5.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Panc-1 cells incubated for 72 hrs by sulphorhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O
- Properties:
- ChEMBL ID: CHEMBL4759543
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 153.75
- LogP: -1.95
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL459546
- Molecule type: Small molecule
- Molecular weight: 520.53
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 165.89
- LogP: 0.52
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Adenomatous polyposis coli protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4164672
- Molecule type: Small molecule
- Molecular weight: 900.94
- Heavy atoms: 64
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 371.08
- LogP: -1.96
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 210; units nM; pChEMBL 6.68
- type Kd; relation =; value 250; units nM; pChEMBL 6.6
- type Kd; relation =; value 12; units nM; pChEMBL 7.92
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CCCCCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4174376
- Molecule type: Small molecule
- Molecular weight: 957.05
- Heavy atoms: 68
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 371.08
- LogP: -0.25
- Rotatable bonds: 32
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.52