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: Cell culture inhibition was assessed by measuring incorporation of [3H]uracil into Toxoplasma gondii cells (CHO cell line)
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccccc2)cc1NCc1cnc2nc(N)nc(N)c2c1C
- Properties:
- ChEMBL ID: CHEMBL357629
- Molecule type: Small molecule
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 111.97
- LogP: 3.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 640; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)N(Cc1cnc3nc(N)nc(N)c3c1C)CC2
- Properties:
- ChEMBL ID: CHEMBL423560
- Molecule type: Small molecule
- Molecular weight: 366.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.41
- LogP: 2.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BaCl2-induced potassium channel blockade in rat PC12 cells assessed as inhibition of catecholamine secretion at 5 uM after 30 mins by liquid scintillation counting analysis
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CC(O)CNC1=N/C(=N/C(=N)Nc2ccc(Cl)c(Cl)c2)N=C(C)C1
- Properties:
- ChEMBL ID: CHEMBL2420218
- Molecule type: Small molecule
- Molecular weight: 440.38
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.46
- LogP: 3.25
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.39

## 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: CNC(=O)c1cc(NC(=O)Nc2cccc(C3=NCCN3)c2)cc(NC(=O)Nc2cccc(C3=NCCN3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2417579
- Molecule type: Small molecule
- Molecular weight: 539.6
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 160.14
- LogP: 3.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 uM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 uM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
- Assay organism: Homo sapiens
- Target name: Complement factor B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c2[nH]ccc2c1CN1CCC(N)CC1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL6039719
- Molecular weight: 333.48
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 45.05
- LogP: 4.45
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85; comment 467120
- type IC50; relation =; value 9.4; units nM; pChEMBL 8.03; comment 467121

## Query Molecule B
- Canonical SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC(OC)CCC1c1ccc(C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5769081
- Molecular weight: 407.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.58
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in rat cerebral cortical membranes at 100 uM concentration
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC1CC2CCCC1N2
- Properties:
- ChEMBL ID: CHEMBL64000
- Molecule type: Small molecule
- Molecular weight: 169.22
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 0.83
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CCOC(N)=O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL14
- Preferred name: CARBACHOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 182.65
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: -3.21
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HSP90 ATPase activity (unknown origin)
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4753497
- Molecule type: Unknown
- Molecular weight: 381.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.43
- LogP: 2.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3210; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1N1CCN(C(=S)SCCCSc2nc3ccccc3c(=O)n2-c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4743349
- Molecule type: Unknown
- Molecular weight: 576.81
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 50.6
- LogP: 6.11
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PDE4D2 overexpressed in Escherichia coli after 15 mins using [3H]cAMP by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCN(C(=O)OCC)C2
- Properties:
- ChEMBL ID: CHEMBL1922946
- Molecule type: Small molecule
- Molecular weight: 422.53
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.94
- LogP: 3.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL1922942
- Molecule type: Small molecule
- Molecular weight: 343.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP1
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL19611
- Preferred name: ILOMASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 388.47
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 123.32
- LogP: 1.5
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL95237
- Molecule type: Small molecule
- Molecular weight: 386.45
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 123.32
- LogP: 1.42
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hemolytic activity in human RBC assessed as hemolysis upto 5 uM incubated for 2 hrs
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: Erythrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](c1nc2ccccc2n1Cc1cn(-c2ccc(C(F)(F)F)cc2)nn1)N1C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL5439518
- Molecular weight: 544.54
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 85.91
- LogP: 5.68
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## 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: CCC(C)[C@H](c1nc2ccccc2n1Cc1cn(-c2ccc(C(F)(F)F)cc2)nn1)N1C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL5439303
- Molecular weight: 558.56
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 85.91
- LogP: 6.07
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 assessed as inhibition of parasite LDH activity at 100 uM after 72 hrs by malstat reagent method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C1OC(=O)C2C3CCC(O3)C12
- Properties:
- ChEMBL ID: CHEMBL8327
- Preferred name: DEMETHYL-CANTHARIDIN
- Molecule type: Small molecule
- Molecular weight: 168.15
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: -0.14
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: COc1ccc(CN2C(=O)C3C(C2=O)[C@H]2CC[C@@H]3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL1271625
- Molecule type: Small molecule
- Molecular weight: 287.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.84
- LogP: 1.36
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Anthelmintic activity against Syphacia obvelata infected in mouse assessed as reduction in worm burden at 25 mg/kg, po bid for 5 days
- Assay organism: Syphacia obvelata
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(F)cc1)NN1CC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3276104
- Molecule type: Small molecule
- Molecular weight: 263.23
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.51
- LogP: 0.42
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.61

## 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: O=C(/C=C/c1ccc(Cl)cc1)NN1CC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3275820
- Molecule type: Small molecule
- Molecular weight: 279.68
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.51
- LogP: 0.94
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells. (Class of assay: confirmatory) [Related pubchem assays: 2079, 2058 ]
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: G-protein coupled receptor 35
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1529781
- Molecule type: Small molecule
- Molecular weight: 442.52
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.94
- LogP: 3.71
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2665; units nM; pChEMBL 5.57; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1444708
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 4
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against PTEN-null human PC3 cells
- 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: CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2181661
- Molecule type: Small molecule
- Molecular weight: 460.54
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 108.4
- LogP: 2.47
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: C[C@H]1COCCN1c1nc(-c2ccc(Nc3nn(C)c(=O)[nH]3)cc2)nc2c1CCN(c1ncccn1)C2
- Properties:
- ChEMBL ID: CHEMBL2331684
- Molecule type: Small molecule
- Molecular weight: 500.57
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 129.98
- LogP: 1.89
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. HeLa Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-04_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory)
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3187354
- Molecule type: Small molecule
- Molecular weight: 445.99
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 5.44
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 34050; units nM; pChEMBL 4.47; comment active

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3186999
- Molecule type: Small molecule
- Molecular weight: 431.96
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59
- LogP: 5.05
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccc(Cl)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3695575
- Molecule type: Small molecule
- Molecular weight: 580.05
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 126.82
- LogP: 7.04
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8; comment 278595

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C(C)C)c34)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3695585
- Molecule type: Small molecule
- Molecular weight: 605.7
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 128.09
- LogP: 7.39
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.92