jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TYK2 (unknown origin) assessed as inhibition of STAT4 phosphorylation by cell-based assay
- Assay organism: Homo sapiens
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2F)c1)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2387127
- Molecule type: Small molecule
- Molecular weight: 368.2
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.09
- LogP: 3.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 193; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2387221
- Molecule type: Small molecule
- Molecular weight: 393.21
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.88
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3) by NMR analysis
- Assay organism: Homo sapiens
- Target name: Heparanase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl
- Properties:
- ChEMBL ID: CHEMBL1630
- Molecule type: Small molecule
- Molecular weight: 392.33
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 48.39
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## 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@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL451532
- Preferred name: NARINGIN
- Molecule type: Small molecule
- Molecular weight: 580.54
- Heavy atoms: 41
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 225.06
- LogP: -1.17
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Lck (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Lck
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncc(C(=O)Oc3ccccc3C)n2cc1S(=O)(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4170854
- Molecule type: Small molecule
- Molecular weight: 402.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.97
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: COc1cc2ncc(C(=O)Nc3ccccc3C)n2cc1S(=O)(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4162913
- Molecule type: Small molecule
- Molecular weight: 401.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.77
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum Bre1
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C/C(CC(=O)c1ccc(Br)cc1)=N\NC(=S)NCCCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL399032
- Molecule type: Small molecule
- Molecular weight: 532.9
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.41
- LogP: 5.57
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: C/C(CC(=O)c1ccc(Br)cc1)=N\NC(=S)NCCNc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL250155
- Molecule type: Small molecule
- Molecular weight: 518.87
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.41
- LogP: 5.18
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay
- Target name: Cathepsin D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2n[nH]cc2C1
- Properties:
- ChEMBL ID: CHEMBL609987
- Molecule type: Small molecule
- Molecular weight: 510.63
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.04
- LogP: 4.07
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: C=C1CCC(NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1
- Properties:
- ChEMBL ID: CHEMBL584547
- Molecule type: Small molecule
- Molecular weight: 485.62
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 73.39
- LogP: 4.05
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SR cells assessed as reduction in cell viability after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SR
- Target name: SR
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CCC(=O)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4579634
- Molecule type: Unknown
- Molecular weight: 296.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 1.08
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1COC(=O)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4580864
- Molecule type: Unknown
- Molecular weight: 298.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 0.27
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Beta-adrenergic receptor kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
- Properties:
- ChEMBL ID: CHEMBL2146883
- Preferred name: COBIMETINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.32
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 64.6
- LogP: 3.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.53

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL3402204
- Molecule type: Small molecule
- Molecular weight: 406.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 6.26
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## 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(C/C=C(\C)CCC(=O)O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL3402207
- Molecule type: Small molecule
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of myosin light chain bisphosphorylation in rat A7r5 cells after 1 hr
- Assay organism: Rattus norvegicus
- Assay cell type: A7R5
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(-c2ccncc2)cc1)C1COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL485213
- Molecule type: Small molecule
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 657; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL485215
- Molecule type: Small molecule
- Molecular weight: 351.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.47
- LogP: 2.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth Inhibition of P388/0 cell lines.
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(=O)NCCOCCOC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL357696
- Molecule type: Small molecule
- Molecular weight: 919.98
- Heavy atoms: 66
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 17
- TPSA: 288.8
- LogP: 3.13
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 142; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CCC(=O)NCCOCCOCCNC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)NC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL343000
- Molecule type: Small molecule
- Molecular weight: 963.05
- Heavy atoms: 69
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 300.83
- LogP: 2.72
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 6.69
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cyclin-dependent kinase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4075720
- Molecule type: Small molecule
- Molecular weight: 448.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.33; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5093557
- Molecule type: Unknown
- Molecular weight: 494.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 117.1
- LogP: 2.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Tel-fused ALK in mouse BA/F3 cells
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2037224
- Molecule type: Small molecule
- Molecular weight: 503.48
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 98.05
- LogP: 6.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=C1Nc2cc(Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL2037208
- Molecule type: Small molecule
- Molecular weight: 488.47
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 86.02
- LogP: 6.52
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme activity inhibition IC50 evaluation experiment of Anaplastic Lymphoma Kinase ALK: Buffer preparation: 50 mM HEPES, pH 7.5, 0% Brij-35.The compound was configured as a concentration gradient in 100% DMSO and added to a 384-well plate with a final DMSO concentration of 2%.1. ALK enzyme (purchased from Carna Biosciences, Inc.) was diluted to the optimum concentration with the following buffer: 50 mM HEPES, pH 7.5, 0% Brij-35, 2 mM DTT, which was transferred to a 384-well plate and incubated with the compound for a certain time.2. The substrate was diluted to the optimum concentration with the following buffer: 50 mM HEPES, pH 7.5, 0% Brij-35, mM MgCl2, adenosine triphosphate under Km, which was added to the 384-well plate to initiate the reaction and reacted at 28° C. for 1 hour.3. The conversion rate was read by Caliper Reader, the calculated inhibition rate is the average of the two tests.The compounds of the present invention were tested for the inhibitory activity of ALK according to the above test.
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1c(C)sc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
- Properties:
- ChEMBL ID: CHEMBL6018654
- Molecular weight: 472.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 5.82
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.3; units nM; pChEMBL 8.48; comment 886813

## Query Molecule B
- Canonical SMILES: COc1cc(F)ccc1-c1cccc2cnc(Nc3ccc(C(=O)NC4CCNCC4)c4c3OCC4)nc12
- Properties:
- ChEMBL ID: CHEMBL5952749
- Molecular weight: 513.57
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.4
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells after 72 hrs by MTT 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: CC1=C(CC[C@]2(C)O[C@H]2CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)O)OO2)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL2419353
- Molecule type: Small molecule
- Molecular weight: 408.58
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.29
- LogP: 5.82
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: C=C1CCC[C@@H]2[C@@](C)(CC[C@@]3(C)CC[C@H]([C@H](C)C(=O)OC)OO3)[C@H](C)CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL2419355
- Molecule type: Small molecule
- Molecular weight: 406.61
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 6.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HEL cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEL
- Target name: HEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL4747159
- Molecule type: Unknown
- Molecular weight: 590.02
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 189.03
- LogP: -0.05
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 610; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.32