jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)O)cn(C)c24)C3=O)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4083870
- Molecule type: Small molecule
- Molecular weight: 712.68
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 94.52
- LogP: 8.83
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.2; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4087084
- Molecule type: Small molecule
- Molecular weight: 673.64
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.59
- LogP: 8.34
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Target name: Pichia kudriavzevii
- Target type: ORGANISM
- Target organism: Pichia kudriavzevii

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(OC)cc1C=O
- Properties:
- ChEMBL ID: CHEMBL1164301
- Preferred name: ASARALDEHYDE
- Molecule type: Small molecule
- Molecular weight: 196.2
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 1.52
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CO
- Properties:
- ChEMBL ID: CHEMBL25719
- Preferred name: GERANIOL
- Molecule type: Small molecule
- Molecular weight: 154.25
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in rat at 50 mg/kg, iv
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1[C@@H]2CC[C@H]1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2.Cl
- Properties:
- ChEMBL ID: CHEMBL4096279
- Molecule type: Small molecule
- Molecular weight: 427.36
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.46
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

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

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

## Query Molecule B
- Canonical SMILES: CC1(C)Cc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C(C)(C)N1.Cl
- Properties:
- ChEMBL ID: CHEMBL4072149
- Molecule type: Small molecule
- Molecular weight: 443.4
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 96.25
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Coxsackievirus B1 infected in human H1-HeLa cells assessed as reduction in cytopathic effect incubated for 48 hrs
- Assay organism: Coxsackievirus B1
- Assay cell type: H1-HeLa
- Target name: Coxsackievirus B1
- Target type: ORGANISM
- Target organism: Coxsackievirus B1

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL283403
- Preferred name: ENVIROXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.57
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 591; units nM; pChEMBL 6.23

## Query Molecule B
- Canonical SMILES: Cc1nn2c(NCc3cccc(S(C)(=O)=O)c3)ccnc2c1-c1ccc(O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5619521
- Molecular weight: 426.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.59
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of IkappaB-alpha degradation in LPS-stimulated mouse 3T3L1 cells at 50 uM pretreated 30 mins before LPS containing cytokine mixture challenge measured after 60 mins by Western blotting
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: 3T3-L1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(Cc2cc(C(=O)O)c(O)c(-c3ccccc3)c2)cc(-c2ccccc2)c1O
- Properties:
- ChEMBL ID: CHEMBL228397
- Molecule type: Small molecule
- Molecular weight: 440.45
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 115.06
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.32

## 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: O=C(O)c1cc(-c2ccccc2)cc(Cc2cc(-c3ccccc3)cc(C(=O)O)c2O)c1O
- Properties:
- ChEMBL ID: CHEMBL228563
- Molecule type: Small molecule
- Molecular weight: 440.45
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 115.06
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of fluorescence-labelled cNPF1 probe binding to GST-fused EHD1 EH domain (unknown origin) expressed in Escherichia coli BL21 cells pretreated for 30 mins followed by fluorescence-labelled cNPF1 probe addition measured after 1 hr by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: EH domain-containing protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCCC(=O)N[C@H]1CSCc2ccccc2CSCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4210684
- Molecule type: Small molecule
- Molecular weight: 1013.21
- Heavy atoms: 71
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 295.53
- LogP: 1.04
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76500; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: C#CCCC(=O)N[C@H]1CSCc2cccc(c2)CSCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4209370
- Molecule type: Small molecule
- Molecular weight: 994.16
- Heavy atoms: 69
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 324.63
- LogP: 0.1
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: toxic
- Assay description: Growth inhibition of Candida albicans ATCC 28366 up to 96 ug/ml measured after 24 hrs by microdilution method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4456455
- Molecule type: Unknown
- Molecular weight: 400.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 3.03
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

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

## Reference Molecule A Other ChEMBL Evidence
- type GI; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL189558
- Molecule type: Small molecule
- Molecular weight: 326.35
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 0.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against methicillin-resistant Staphylococcus aureus ATCC 43300 at 20 ug/ml by CLSI method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O)c2nc(C(C)(C)C)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL2022349
- Molecule type: Small molecule
- Molecular weight: 586.74
- Heavy atoms: 42
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 217.57
- LogP: 1.79
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.08

## 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: COc1cc(NC(C)CCCNC(=O)[C@@H](CCCN)NC(=O)[C@H](N)CCCN)c2nc(C(C)(C)C)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL2022101
- Molecule type: Small molecule
- Molecular weight: 543.76
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 170.41
- LogP: 2.53
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: L-428
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 275.15; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCCCCC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N\O
- Properties:
- ChEMBL ID: CHEMBL4290191
- Molecule type: Small molecule
- Molecular weight: 895.85
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 214.03
- LogP: 5.15
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity against DSS-induced ulcerative colitis C57BL/6J mouse model assessed as reduction in DAI scores at 40 mg/kg, IG for 7 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5631924
- Molecular weight: 442.34
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.56
- LogP: 6.62
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.24

## 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=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL139
- Preferred name: DICLOFENAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 296.15
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.36
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of pig pancreatic elastase at 5 mM
- Assay organism: Sus scrofa
- Target name: Pancreatic elastase
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: C=CCCCC1CN(C(=O)CCC=C)C1=O
- Properties:
- ChEMBL ID: CHEMBL487449
- Molecule type: Small molecule
- Molecular weight: 221.3
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 2.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.38

## 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: C=CCCC(=O)N1CC(CCC=C)C1=O
- Properties:
- ChEMBL ID: CHEMBL454297
- Molecule type: Small molecule
- Molecular weight: 207.27
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 1.9
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)N/C=C/c1c(OC)ccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2314258
- Molecule type: Small molecule
- Molecular weight: 256.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.36
- LogP: 2.75
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.1; units nM; pChEMBL 8.51

## Query Molecule B
- Canonical SMILES: COc1ccc2ccccc2c1[C@@H]1C[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2314252
- Molecule type: Small molecule
- Molecular weight: 255.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 2.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HS27 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HS27
- Target name: HS27
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ccn2-c1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL566540
- Molecule type: Small molecule
- Molecular weight: 431.81
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.83
- LogP: 4.93
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-n2ccc3c(NC(=O)c4ccccc4)ncnc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL567404
- Molecule type: Small molecule
- Molecular weight: 550.93
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.94
- LogP: 6.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.9; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: O=C(COc1ccc(I)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL3735519
- Molecule type: Small molecule
- Molecular weight: 626.43
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.6
- LogP: 3.62
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse C2C12 cells assessed as reduction in cell viability
- Assay organism: Mus musculus
- Assay cell type: C2C12
- Target name: C2C12
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4440503
- Molecule type: Unknown
- Molecular weight: 412.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.96
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CCCN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4438106
- Molecule type: Unknown
- Molecular weight: 426.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.96
- LogP: 3.76
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1