jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Acid ceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4100592
- Molecule type: Small molecule
- Molecular weight: 374.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.87
- LogP: 4.06
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.55

## 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: COc1ccc(C(O)c2ccc3c(c2)oc(=O)n3C(=O)NCCCCCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5791688
- Molecular weight: 460.53
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.7
- LogP: 4.66
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibitory activity against squalene synthetase in the presence of inorganic pyrophosphate (PPi)
- Target name: Squalene synthase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL290534
- Molecule type: Small molecule
- Molecular weight: 312.5
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 5.59
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL37505
- Molecule type: Small molecule
- Molecular weight: 311.51
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 6.2
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant His-tagged MTH1 expressed in Escherichia coli BL21 using dGTP as substrate after 15 mins by malachite green reagent-based assay
- Assay organism: Homo sapiens
- Target name: Oxidized purine nucleoside triphosphate hydrolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nc2c(N)ncnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL569241
- Molecule type: Small molecule
- Molecular weight: 181.22
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 0.66
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c2oc(N)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4104686
- Molecule type: Small molecule
- Molecular weight: 162.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.05
- LogP: 2.03
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDR using Bio-Gastrintide as substrate by TR-FRET assay in presence of 50 uM of ATP
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)c2ccc(C3CCN(C4COC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
- Properties:
- ChEMBL ID: CHEMBL1940175
- Molecule type: Small molecule
- Molecular weight: 425.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.12
- LogP: 4.49
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2521; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CCc1cc2c(cc1N1CCN(C3CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL1940178
- Molecule type: Small molecule
- Molecular weight: 438.58
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.13
- LogP: 4.76
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at muscarinic M3 receptor in guinea-pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Muscarinic acetylcholine receptor M3
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCC#CCN2CCCC2)no1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL397083
- Molecule type: Small molecule
- Molecular weight: 336.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.1
- LogP: 1.17
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15135.61; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: C[N+]12CCC(CC1)/C(=N/OCC#CCOc1ccon1)C2.[I-]
- Properties:
- ChEMBL ID: CHEMBL240764
- Molecule type: Small molecule
- Molecular weight: 417.25
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.85
- LogP: -1.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum PFT
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1
- Properties:
- ChEMBL ID: CHEMBL509620
- Molecule type: Small molecule
- Molecular weight: 636.82
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 129.59
- LogP: 4.29
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.34

## 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 IC50; relation =; value 3.1; units nM; pChEMBL 8.51

## Query Molecule B
- Canonical SMILES: Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL385072
- Molecule type: Small molecule
- Molecular weight: 596.76
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 129.59
- LogP: 3.37
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in human MDA-MB-231 cells assessed as decrease in MUC1 mRNA expression qRT-PCR
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)OC[C@H]1OC(OC(=O)CCC)[C@@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL521802
- Molecule type: Small molecule
- Molecular weight: 501.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 143.53
- LogP: 2.33
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.28

## 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: CCCC(=O)OC[C@H]1OC(OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL457202
- Molecule type: Small molecule
- Molecular weight: 530.61
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 140.73
- LogP: 3.53
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Reovirus 1 infected in african green monkey Vero cells assessed as inhibition of virus-induced cytopathic effect up to 200 uM after 3 days
- Assay organism: Mammalian orthoreovirus 1
- Assay cell type: Vero
- Target name: Mammalian orthoreovirus 1
- Target type: ORGANISM
- Target organism: Mammalian orthoreovirus 1

## Reference Molecule A
- Canonical SMILES: BP(=O)(O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL2448442
- Molecule type: Small molecule
- Molecular weight: 341.07
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 150.15
- LogP: 0.02
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.25

## 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: BP(=O)(O)CC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
- Properties:
- ChEMBL ID: CHEMBL2448443
- Molecule type: Small molecule
- Molecular weight: 298.04
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.39
- LogP: -0.49
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration (cytotoxic activity) which results in a 50% survival of HIV-1-infected CEM cells relative to uninfected untreated control cells
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)I
- Properties:
- ChEMBL ID: CHEMBL136976
- Molecule type: Small molecule
- Molecular weight: 425.18
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 136.86
- LogP: 0.49
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18700; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Cl
- Properties:
- ChEMBL ID: CHEMBL441289
- Molecule type: Small molecule
- Molecular weight: 544.14
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 136.86
- LogP: 6.15
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/PR8/34(H1N1)) infected in MDCK cells assessed as inhibition of plaque formation
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)OCC1Oc2ccc([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)cc2OC1c1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1076899
- Molecule type: Small molecule
- Molecular weight: 664.75
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 161.21
- LogP: 6.83
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC1Oc2ccc([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)cc2OC1c1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1076900
- Molecule type: Small molecule
- Molecular weight: 720.86
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 161.21
- LogP: 8.39
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
- Assay organism: Bos taurus
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL68738
- Preferred name: N6-CYCLOPENTYLADENOSINE
- Molecule type: Small molecule
- Molecular weight: 335.36
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: -0.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NCc2ccccc2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL400330
- Molecule type: Small molecule
- Molecular weight: 516.99
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 143.65
- LogP: 2.77
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against apoptotic-sensitive human MCF7 cells assessed as growth inhibition after 72 hrs by MTT-based colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCCCCOc1ccc(C)cc1-c1cnc(OCCC=C)n1C
- Properties:
- ChEMBL ID: CHEMBL3093021
- Molecule type: Small molecule
- Molecular weight: 340.47
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.28
- LogP: 5.09
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53000; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: Cn1c2cnc1OCCCCCCCCOc1ccc(F)cc1-2
- Properties:
- ChEMBL ID: CHEMBL3093027
- Molecule type: Small molecule
- Molecular weight: 318.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.28
- LogP: 4.34
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNC(=O)N(C)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
- Properties:
- ChEMBL ID: CHEMBL5183913
- Molecular weight: 411.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.5
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1405; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](CO)OC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
- Properties:
- ChEMBL ID: CHEMBL5174001
- Molecular weight: 455.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 139.82
- LogP: 1.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hemolytic activity against human RBC up to 12 uM after 30 mins
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCC(C)C(CC(O)CC(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OCC(O)(O)[C@H]3O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)OC(=O)CC(O)CC(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)CC
- Properties:
- ChEMBL ID: CHEMBL2349299
- Molecule type: Unknown
- Molecular weight: 2284.41
- Heavy atoms: 158
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 54
- TPSA: 854.85
- LogP: -9.05
- Rotatable bonds: 39
- Ring count: 15
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.01

## 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: C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2349415
- Molecule type: Unknown
- Molecular weight: 1643.73
- Heavy atoms: 114
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 38
- TPSA: 603.49
- LogP: -6.47
- Rotatable bonds: 19
- Ring count: 13
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK in human peripheral B cells assessed as suppression of BCR/anti-IgM/IgG-stimulated cell proliferation
- Assay organism: Homo sapiens
- Assay cell type: B
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3900554
- Preferred name: BMS-986142
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 572.61
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 123.11
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3918580
- Molecule type: Small molecule
- Molecular weight: 502.57
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 114
- LogP: 5.32
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 8.1