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: Acaricidal activity against Tetranychus urticae (two-spotted spider mite) assessed as mortality at 1.5 g/L measured first 4 days
- Assay organism: Tetranychus urticae
- Target name: Tetranychus urticae
- Target type: ORGANISM
- Target organism: Tetranychus urticae

## Reference Molecule A
- Canonical SMILES: Cn1nc(CC(F)F)c(Cl)c1C(=O)NCc1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2270136
- Molecule type: Small molecule
- Molecular weight: 369.84
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 4.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.86

## 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: Cn1nc(CCF)c(Cl)c1C(=O)NCc1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2270134
- Molecule type: Small molecule
- Molecular weight: 351.85
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: cGMP-specific 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccccc1-c1nc2c(cnn2-c2ccc(Br)cc2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4763502
- Molecule type: Unknown
- Molecular weight: 425.29
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.8
- LogP: 4.33
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 830; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(-c2ccccc2O)nc2c1cnn2-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4799568
- Molecule type: Unknown
- Molecular weight: 304.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.8
- LogP: 2.48
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged human LSD1 (158 to end residues) expressed in Escherichia coli using (NH2-ARTK(me2)-QTARKSTGGKAPRKQKA-COOH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by HRP-Coupled assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4303296
- Molecule type: Small molecule
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(F)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4851520
- Molecule type: Unknown
- Molecular weight: 292.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 0.44
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration measured against Rhinovirus serotype 12
- Assay organism: Enterovirus
- Target name: Enterovirus
- Target type: ORGANISM
- Target organism: Enterovirus

## Reference Molecule A
- Canonical SMILES: CN(C)c1nc(Cl)nc2c1ncn2Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL304689
- Molecule type: Small molecule
- Molecular weight: 322.2
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: Cc1ccc(Cn2cnc3c(N(C)C)nc(Cl)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL416937
- Molecule type: Small molecule
- Molecular weight: 301.78
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 2.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: BDNF/NT-3 growth factors receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- 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 % residual kinase activity; relation =; value 103; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of homogeneous KDO 8-P synthase of Escherichia coli was determined from Dixon Plot
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)O[C@@H]1COC(O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL43797
- Molecule type: Small molecule
- Molecular weight: 230.11
- Heavy atoms: 14
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 136.68
- LogP: -2.47
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27700; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: O=C(O)C1(OP(=O)(O)O)CC(O)C(O)C([C@H](O)COP(=O)(O)O)O1
- Properties:
- ChEMBL ID: CHEMBL1160052
- Molecule type: Small molecule
- Molecular weight: 398.15
- Heavy atoms: 24
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 240.74
- LogP: -3.14
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against Leishmania donovani amastigotes infected in J774.A1 macrophage assessed as inhibition of parasite growth by luciferase assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(F)cc1)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2312822
- Molecule type: Small molecule
- Molecular weight: 265.67
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 3.44
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.87

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5179670
- Molecular weight: 276.68
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.24
- LogP: 3.5
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn2c(NC(N)=O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
- Properties:
- ChEMBL ID: CHEMBL2322356
- Molecule type: Small molecule
- Molecular weight: 448.45
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.78
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1258.93; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: Nc1nn2c(O)cc(C3CCOCC3)nc2c1Cc1cccc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL2322345
- Molecule type: Small molecule
- Molecular weight: 393.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.67
- LogP: 3.81
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist potency at ERalpha expressed in human HEC1 cells by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEC-1
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL426073
- Molecule type: Small molecule
- Molecular weight: 439.32
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.65
- LogP: 5.51
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL218220
- Molecule type: Small molecule
- Molecular weight: 550.5
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.89
- LogP: 6.67
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SK-N-SH cells assessed as cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-N-SH
- Target name: SK-N-SH
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(c2c(O)[nH]c3ccccc23)=Nc2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL367687
- Molecule type: Small molecule
- Molecular weight: 341.16
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.45
- LogP: 3.95
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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: COc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/O
- Properties:
- ChEMBL ID: CHEMBL1830065
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.95
- LogP: 2.66
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human ovarian cancer cell (A2780 cells) Telomerase
- Assay cell type: A2780
- Target name: Telomerase reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCOc1ccc2c(c1)OC1C(=O)c3ccccc3C(=O)C21
- Properties:
- ChEMBL ID: CHEMBL292475
- Molecule type: Small molecule
- Molecular weight: 365.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CN(C)CCc1ccc2nc3c4ccccc4n(CCN(C)C)c3cc2c1
- Properties:
- ChEMBL ID: CHEMBL292124
- Molecule type: Small molecule
- Molecular weight: 360.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.3
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse FM3A cells
- Assay organism: Mus musculus
- Assay cell type: FM3A
- Target name: FM3A
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C=C(F)C(=O)[C@@H](C)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1078058
- Molecule type: Small molecule
- Molecular weight: 254.22
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.16
- LogP: 0.18
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C=C(F)C1=O
- Properties:
- ChEMBL ID: CHEMBL1078512
- Molecule type: Small molecule
- Molecular weight: 258.18
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.16
- LogP: 0.02
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit the activation of human prothrombin in a preformed complex of factor Xa, factor IIa and phospholipid in vitro
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2cccc(C(=O)O)c2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL163482
- Molecule type: Small molecule
- Molecular weight: 723.73
- Heavy atoms: 49
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 305.42
- LogP: -1.29
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL162399
- Molecule type: Small molecule
- Molecular weight: 679.72
- Heavy atoms: 46
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 268.12
- LogP: -0.99
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human U87 cells at 10 uM after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)n1
- Properties:
- ChEMBL ID: CHEMBL3604373
- Molecule type: Small molecule
- Molecular weight: 969.2
- Heavy atoms: 73
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.43
- LogP: 8.97
- Rotatable bonds: 21
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.05

## 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: COC(=O)[C@H](Cc1c[nH]cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cn(C(=O)c3ccccc3)cn2)C(=O)OC)n1
- Properties:
- ChEMBL ID: CHEMBL3604370
- Molecule type: Small molecule
- Molecular weight: 588.67
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 156.36
- LogP: 1.5
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: activity
- Assay description: Drug metabolism in PBS buffer assessed as compound hydrolysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[Si]([18F])(CCO)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2429982
- Molecule type: Small molecule
- Molecular weight: 205.38
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 1
- 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 Drug metabolism; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)[Si]([18F])(CCn1cc(CC(N)C(=O)O)nn1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2429983
- Molecule type: Small molecule
- Molecular weight: 343.51
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.03
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells at 100 uM after 24 hrs by MTT assay
- 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: Oc1ccc(CC[C@@H](O)C[C@@H](O)CCc2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1824579
- Molecule type: Small molecule
- Molecular weight: 316.4
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 2.78
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.6

## 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: O=C(CCc1ccc(O)cc1)C[C@@H](O)CCc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1824571
- Molecule type: Small molecule
- Molecular weight: 330.38
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 2.69
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0