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: Antifungal activity against Curvularia lunata at 50 to 500 ug/disk by paper-disk-plate technique
- Assay organism: Curvularia lunata
- Target name: Curvularia lunata
- Target type: ORGANISM
- Target organism: Curvularia lunata

## Reference Molecule A
- Canonical SMILES: CO[C@]12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)[C@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@H]2[C@@H]3OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5072821
- Molecule type: Unknown
- Molecular weight: 546.48
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 166.64
- LogP: 2.34
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.45

## 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]1CCc2occ(CO)c(=O)c2[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL470884
- Preferred name: DIPLODIOL
- Molecule type: Small molecule
- Molecular weight: 224.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 1.14
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to DNA Hoxa9-binding site ATGATTTA (unknown origin) by surface plasmon resonance assay
- Assay organism: Not specified
- Target name: HOXA9 DNA binding site
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3nc4ccc(C(=N)N)cc4[nH]3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL1232046
- Molecule type: Small molecule
- Molecular weight: 360.45
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 128.42
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2.7; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: N=C(N)c1cccc(-c2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1234147
- Molecule type: Small molecule
- Molecular weight: 354.42
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 128.42
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial Beta-lactamase TEM-1 M182T mutant pre-incubated for 5 mins before addition of chromogenic beta-lactamase substrate CENTA by spectrophotometry
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1358
- Preferred name: FULVESTRANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 606.78
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.52
- LogP: 8.68
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78400; units nM; pChEMBL 4.11

## Query Molecule B
- Canonical SMILES: O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I
- Properties:
- ChEMBL ID: CHEMBL1160008
- Preferred name: IODOPHTHALEIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 821.91
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 6.32
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity against ip dosed mouse after 14 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCc1nnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL270615
- Molecule type: Small molecule
- Molecular weight: 196.3
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 2.49
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.65

## 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: CC(C)=CCC/C(C)=C/CCc1nnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL255150
- Molecule type: Small molecule
- Molecular weight: 220.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 2.83
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DYRK1A (unknown origin)
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCN1CCC(C2CCN(c3nc(NCc4ccc(Cl)c(F)c4)c4ncn(C5CCCC5)c4n3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5647193
- Molecular weight: 556.13
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.34
- LogP: 5.27
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 445; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: OCCN1CCC(C2CCN(c3nc(NCc4ccc(F)c(Cl)c4)c4ncn(CC5CC5)c4n3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5639257
- Molecular weight: 542.1
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.34
- LogP: 4.56
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: luminescence-based cell-based dose response OPRM1 counterscreen, Set 2. (Class of assay: confirmatory)
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2O)CC1
- Properties:
- ChEMBL ID: CHEMBL3183148
- Molecule type: Small molecule
- Molecular weight: 419.52
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 100.99
- LogP: 2.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4590; units nM; pChEMBL 5.34; comment active

## Query Molecule B
- Canonical SMILES: CN(C)c1cccc2c1c(NC(=O)Nc1ccc(OCc3ccccc3)cc1)nn2C
- Properties:
- ChEMBL ID: CHEMBL3185265
- Molecule type: Small molecule
- Molecular weight: 415.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.42
- LogP: 4.86
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Osteoclast
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C=C[C@]1(C)CC2=C(O)C(=O)C3=C(CCCC3(C)C)C2=CC1=O
- Properties:
- ChEMBL ID: CHEMBL4457649
- Molecule type: Unknown
- Molecular weight: 298.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 3.98
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.74

## 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: C=C[C@@]1(C)CCC2=C(C(=O)O[C@]23CCCC(C)(C)[C@@H]3C(=O)O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4459561
- Molecule type: Unknown
- Molecular weight: 334.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.83
- LogP: 2.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Vibrio harveyi
- Target type: ORGANISM
- Target organism: Vibrio harveyi

## Reference Molecule A
- Canonical SMILES: CCc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL1720866
- Molecule type: Small molecule
- Molecular weight: 341.23
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.06
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 3218; units nM; pChEMBL 5.49; comment Active
- type AC50; relation =; value 8157; units nM; pChEMBL 5.09; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)c2ccc(Oc3ccccc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL493776
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine pyruvate dehydrogenase kinase (PDHK)in a primary enzymatic assay
- Assay organism: Sus scrofa
- Target name: Pyruvate dehydrogenase kinase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)(C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1Cl)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL72716
- Molecule type: Small molecule
- Molecular weight: 378.78
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.85

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

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

## Query Molecule B
- Canonical SMILES: C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(CCN)cc2)cc1Cl)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL450618
- Molecule type: Small molecule
- Molecular weight: 529.95
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 155.66
- LogP: 1.76
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Coxsackievirus B5
- Target type: ORGANISM
- Target organism: Coxsackievirus B5

## Reference Molecule A
- Canonical SMILES: Fc1ccccc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCC2
- Properties:
- ChEMBL ID: CHEMBL2420749
- Molecule type: Small molecule
- Molecular weight: 378.5
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 25.25
- LogP: 6.4
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.38

## 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: COc1cc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2420764
- Molecule type: Small molecule
- Molecular weight: 464.61
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 52.94
- LogP: 6.68
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
- Assay cell type: DU-145
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL17506
- Molecule type: Small molecule
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.25; units nM; pChEMBL 8.14

## Query Molecule B
- Canonical SMILES: CCCCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL17206
- Molecule type: Small molecule
- Molecular weight: 430.68
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 5.65
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV 1a H77 NS5B polymerase
- Assay organism: Hepatitis C virus subtype 1a
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCN(C)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O
- Properties:
- ChEMBL ID: CHEMBL518444
- Molecule type: Small molecule
- Molecular weight: 526.64
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.06
- LogP: 1.77
- Rotatable bonds: 9
- Ring count: 3
- 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 = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CC(C)CCn1nc(N(C)C(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O
- Properties:
- ChEMBL ID: CHEMBL477798
- Molecule type: Small molecule
- Molecular weight: 526.64
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.06
- LogP: 1.77
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity on dopamine and serotonin transporters in striated membranes using [3H]- paroxetine
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc([C@@H]2C[C@H]3CCC([C@@H]2c2ccccc2)N3C)cc1
- Properties:
- ChEMBL ID: CHEMBL421777
- Molecule type: Small molecule
- Molecular weight: 291.44
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.73
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.77

## 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 Ki; relation =; value 173; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: CN1C2CC[C@@H]1C[C@@H](c1ccccc1)[C@H]2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL439629
- Molecule type: Small molecule
- Molecular weight: 277.41
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.42
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human RPS26/RPS26P11 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 285.48; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of farnesyltransferase activity against H-Ras
- Assay organism: Homo sapiens
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cn(Cc2c[nH]cn2)cc1-c1cccc2ccccc12)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL323114
- Molecule type: Small molecule
- Molecular weight: 384.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 53.92
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 720; units nM; pChEMBL 6.14

## Query Molecule B
- Canonical SMILES: O=C(c1cn(Cc2c[nH]cn2)cc1-c1cccc2ccccc12)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL432008
- Molecule type: Small molecule
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.15
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expressed in Sf9 cells using MBP as substrate upto 10 uM preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Receptor-interacting serine/threonine-protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ccnc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5631966
- Molecular weight: 392.88
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.52
- LogP: 5.04
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## 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: Cn1ccnc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5632423
- Molecular weight: 358.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.52
- LogP: 4.38
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0