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: Assay of ABAD Enzymatic Activity: The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μM), and different concentrations of inhibitors (from 0 to 1000 μM) in 93 mM potassium phosphate buffer (pH 7.3). Before the assay, all the assay components except SAAC were pre-incubated for 5 minutes, and the reaction started with the addition of SAAC into the reaction mix. The reaction was carried out for a total 6 minutes at room temperature under steady-state conditions, and the decrease of NADH absorbance at 340 nm was determined every 10 seconds. Kinetic data were analyzed by PRISM (Scitech, San Diego, Calif.) to determine IC50 values and Ki. One unit of enzyme activity was defined as that which converted 1 μmol of substrate to product per minute.
- Target name: Amyloid beta-binding alcohol dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)[C@@H](Nc1nc2ccc(OC)cc2s1)c1ccc(O)c(C(=O)OC)c1
- Properties:
- ChEMBL ID: CHEMBL4114885
- Molecule type: Small molecule
- Molecular weight: 480.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 116.21
- LogP: 5.17
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9900; units nM; pChEMBL 5; comment 662503

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(N[C@@H](c3ccccc3O)P(=O)(OC)OC)sc2c1
- Properties:
- ChEMBL ID: CHEMBL4107064
- Molecule type: Small molecule
- Molecular weight: 394.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 89.91
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Uracil-DNA glycosylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCc1ccc(Nc2cc(O)nc(O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL77277
- Molecule type: Small molecule
- Molecular weight: 287.36
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.27
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CCCCCCCCc1ccc(Nc2cc(O)nc(O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL74742
- Molecule type: Small molecule
- Molecular weight: 315.42
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.27
- LogP: 4.53
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5HT1E receptor (unknown origin) assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5170784
- Molecular weight: 328.8
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 57.28
- LogP: 3.77
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1750; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: COc1ccc(C2NCCc3c2[nH]c2ccc(F)cc32)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5204071
- Molecular weight: 312.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 57.28
- LogP: 3.26
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Alpha glucosidase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)C(COc1c2ccoc2cc2oc(=O)ccc12)OC(C)(C)C(O)COc1c2occc2c(OC)c2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL4576254
- Molecule type: Unknown
- Molecular weight: 602.59
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 143.85
- LogP: 5.96
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8800; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: C=C(C)C(COc1c2occc2c(OC)c2ccc(=O)oc12)OC(C)(C)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12
- Properties:
- ChEMBL ID: CHEMBL4537425
- Molecule type: Unknown
- Molecular weight: 602.59
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 143.85
- LogP: 5.96
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/EGFR exon 19 deletion mutant in human HCC827 cells assessed as induction of EGFR degradation at up to 1 uM treated 8 hrs post serum starvation measured after 16 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: Protein cereblon/Epidermal growth factor receptor
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4473608
- Molecule type: Unknown
- Molecular weight: 872.4
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 187.43
- LogP: 5.14
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.07

## 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: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCC(=O)NCCOCCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4530372
- Molecule type: Unknown
- Molecular weight: 1036.56
- Heavy atoms: 73
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 233.58
- LogP: 3.66
- Rotatable bonds: 31
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H] idazoxan from imidazoline receptor 2 (unknown origin) assessed as inhibition constant by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/C(=O)O.[2H]C([2H])(Cc1c[nH]c2ccccc12)N(C)C
- Properties:
- ChEMBL ID: CHEMBL5398630
- Molecular weight: 306.36
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 93.63
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1730; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: CN(C)CCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3183055
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 93.63
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Punta Toro virus infected in Vero cells assessed as inhibition of virus-induced cytopathicity upto 200 uM administered after 1 hr virus adsorption period
- Assay organism: Punta Toro virus
- Assay cell type: Vero
- Target name: Punta Toro virus
- Target type: ORGANISM
- Target organism: Punta Toro virus

## Reference Molecule A
- Canonical SMILES: O=c1ccn([C@H]2C[C@@H](O)CO2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1823507
- Molecule type: Small molecule
- Molecular weight: 198.18
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: -1.18
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## 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: Nc1ccn([C@H]2C[C@@H](O)CO2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL1821745
- Molecule type: Small molecule
- Molecular weight: 197.19
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.37
- LogP: -0.89
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in tumor of F1 mouse implanted with mouse S37 cells at 2.5 mg/kg, iv measured after 24 hrs in presence of He-Ne laser radiation by local fluorescence spectroscopic analysis
- Assay organism: Mus musculus
- Assay tissue: Neoplasm
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCCO/N=C(\C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@@H](C)[C@@H]6CC)c(C)c5C(=O)N(OCCC)C4=O)[C@H](CCC(=O)NCCSSCCNC(=O)CC[C@@H]1c2nc(cc4[nH]c(cc5nc(cc6[nH]c7c2C(=O)N(OCCC)C(=O)c7c6C)[C@H](CC)[C@H]5C)c(/C(C)=N/OCCC)c4C)[C@H]1C)[C@H]3C
- Properties:
- ChEMBL ID: CHEMBL4065580
- Molecule type: Small molecule
- Molecular weight: 1509.96
- Heavy atoms: 108
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 309.32
- LogP: 16.6
- Rotatable bonds: 29
- Ring count: 12
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCO/N=C(\C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)[C@H]6CC)c(C)c5C(=O)N(OCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4087012
- Molecule type: Small molecule
- Molecular weight: 710.88
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 151.86
- LogP: 8.16
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against vancomycin resistant Staphylococcus aureus 10 assessed as inhibition of bacterial growth at 0.5 ug/ml incubated for 18 to 20 hrs by CLSI protocol based broth microdilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5271551
- Molecular weight: 410.48
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 115.39
- LogP: 3.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.19

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

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

## Query Molecule B
- Canonical SMILES: C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C#CC(C)(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5267872
- Molecular weight: 390.49
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 115.39
- LogP: 3.94
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Stimulator of interferon genes protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL5632444
- Molecular weight: 890.64
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 23
- TPSA: 309.05
- LogP: 3.99
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7950; units nM; pChEMBL 5.1
- type EC50; relation =; value 2630; units nM; pChEMBL 5.58
- type EC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CCCCCCCC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)CCCCCCC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL5631224
- Molecular weight: 970.86
- Heavy atoms: 66
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 21
- TPSA: 290.59
- LogP: 6.67
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum FCB1 assessed as parasite growth inhibition after 48 hrs by standard growth inhibition assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1
- Properties:
- ChEMBL ID: CHEMBL468935
- Molecule type: Small molecule
- Molecular weight: 362.46
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 117.34
- LogP: 3.18
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: O=C(CCCCCC(=O)Nc1cccc2cccnc12)NS
- Properties:
- ChEMBL ID: CHEMBL1630846
- Molecule type: Small molecule
- Molecular weight: 317.41
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 3.08
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of WNV recombinant NS2B-NS3 protease
- Assay organism: West Nile virus
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: West Nile virus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL523197
- Molecule type: Protein
- Molecular weight: 548.69
- Heavy atoms: 39
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 227.54
- LogP: -0.03
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 222; units nM; pChEMBL 6.65

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL492867
- Molecule type: Protein
- Molecular weight: 547.71
- Heavy atoms: 39
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 230.34
- LogP: -0.46
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulator activity at rat mGlu4 receptor
- Assay organism: Rattus norvegicus
- Target name: Metabotropic glutamate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1cnc(Oc2ccc(NC(=O)c3ncccc3N)cc2Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL3798517
- Molecule type: Small molecule
- Molecular weight: 369.81
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.02
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 46.6; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: Nc1cccnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3798234
- Molecule type: Small molecule
- Molecular weight: 392.8
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.39
- LogP: 3.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC-3 cells assessed as reduction in cell growth incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccc(F)cc2)cc(-c2ccc(OCc3ccc(F)cc3)cc2)[nH]c1=S
- Properties:
- ChEMBL ID: CHEMBL5399351
- Molecular weight: 430.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.81
- LogP: 6.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccc(OCc3ccc(F)cc3)cc2)[nH]c1=S
- Properties:
- ChEMBL ID: CHEMBL5417956
- Molecular weight: 491.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.81
- LogP: 7.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: CC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: A Cell Based Secondary Assay to Explore Cytotoxicity in HepG2 Cells of Compounds that Modulate Non-Replicating, Drug-tolerant Mycobacterium tuberculosis. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488890, AID488929, AID492998]
- Assay cell type: HepG2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCNc1nc(NC(C)(C)C)nc(N2CCCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL1557157
- Molecule type: Small molecule
- Molecular weight: 278.4
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 65.97
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.88

## 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 CC50; relation >; value 20000; units nM; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1490339
- Molecule type: Small molecule
- Molecular weight: 309.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.86
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1