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: The activity against HIV was determined from patient number 337
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
- Properties:
- ChEMBL ID: CHEMBL163
- Preferred name: RITONAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 720.96
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.78
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
- Properties:
- ChEMBL ID: CHEMBL159496
- Molecule type: Small molecule
- Molecular weight: 720.96
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.78
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding Assay: The detailed experimental protocols for the radioligand and functional receptor assays are available on the NIMH PDSP website at http://pdsp.med.unc.edu/UNC-CH %20Protocol %20Book.pdf. A. Serotonin receptors: 5-HT1A, 5-HT1B, 5-HT1D, 5-HT1E, 5-HT2A, 5-HT2B, 5-HT2C, 5-HT3, 5-HT5A, 5-HT6 and 5-HT7. Assay Buffer: Standard Binding Buffer (50 mM Tris-HCl, 10 mM MgCl2, 1 mM EDTA, pH 7.4) Membrane Fraction Source: Transiently or stably transfected cell lines (e.g., HEK293, COS, CHO, NIH3T3). Protocol adapted from Roth et al. (1986), J. Pharmacol. Exp. Ther., 238(2): 480-485; and Roth et al. (1994), J. Pharmacol. Exp. Ther., 268(3): 1403-1410. Adrenergic Receptors: alpha1A, alpha1B, alpha2A, alpha2B, alpha2C, beta1, beta2, beta3 Assay Buffers: For alpha1 receptors, alpha1 Binding Buffer (20 mM Tris-HCl, 145 mM NaCl, pH 7.4); for alpha2 receptors, alpha2 Binding Buffer (50 mM Tris-HCl, 5 mM MgCl2, pH 7.7); for beta receptors.
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc43)CCO2)c1
- Properties:
- ChEMBL ID: CHEMBL3986651
- Molecule type: Small molecule
- Molecular weight: 368.48
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.17
- LogP: 2.84
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.75

## 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 Ki; relation =; value 10000; units nM; pChEMBL 5; comment 336620

## Query Molecule B
- Canonical SMILES: Clc1cccc(OC[C@@H]2CN(CCN3CCc4ccccc43)CCO2)c1
- Properties:
- ChEMBL ID: CHEMBL3946540
- Molecule type: Small molecule
- Molecular weight: 372.9
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase
- Assay organism: Mycobacterium tuberculosis
- Target name: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(C(C)(C)C)c(NC(=O)[C@H]2CC[C@H]3[C@@H]4CNC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
- Properties:
- ChEMBL ID: CHEMBL1762026
- Molecule type: Small molecule
- Molecular weight: 504.76
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 7.14
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1762024
- Molecule type: Small molecule
- Molecular weight: 516.65
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 6.86
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human H47D cells at 20 uM after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: H47D
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOc1cccc2c1OC(c1ccc(F)cc1)C([N+](=O)[O-])=C2
- Properties:
- ChEMBL ID: CHEMBL2385162
- Molecule type: Small molecule
- Molecular weight: 315.3
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.6
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.63

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CCOc1cc(Br)cc2c1OCC([N+](=O)[O-])=C2
- Properties:
- ChEMBL ID: CHEMBL2385157
- Molecule type: Small molecule
- Molecular weight: 300.11
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.6
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)n1c(C(=O)c2ccc(OC)cc2)c(Nc2nc(N3CCOCC3)ncc2[N+](=O)[O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4083952
- Molecule type: Small molecule
- Molecular weight: 546.54
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 150.95
- LogP: 4.16
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.19

## 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 IC50; relation =; value 2990; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)c2[nH]c3ccccc3c2Nc2nc(N3CCOCC3)ncc2[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4095980
- Molecule type: Small molecule
- Molecular weight: 474.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 135.51
- LogP: 3.69
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Prostaglandin G/H synthase 2
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL111590
- Molecule type: Small molecule
- Molecular weight: 333.84
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.16
- LogP: 4.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.92

## 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 3.02; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: COc1c(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL42119
- Molecule type: Small molecule
- Molecular weight: 432.37
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.19
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW1990 cells assessed as inhibition of cell growth measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SW1990
- Target name: SW1990
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCCCCCc1cn(CCOCCOCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)nn1
- Properties:
- ChEMBL ID: CHEMBL5070516
- Molecule type: Unknown
- Molecular weight: 894.12
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 165.78
- LogP: 6.3
- Rotatable bonds: 18
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2820; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2OCCCCc1cn(CCCCCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)nn1
- Properties:
- ChEMBL ID: CHEMBL5094567
- Molecule type: Unknown
- Molecular weight: 834.07
- Heavy atoms: 61
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 147.32
- LogP: 7.04
- Rotatable bonds: 14
- Ring count: 11
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) K358R mutant expressed in Escherichia coli at 20 uM using cholesterol as substrate measured after 30 mins in presence of cytochrome P450 oxidoreductase by gas chromatography-mass spectrometry
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC#CC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL3344474
- Molecule type: Small molecule
- Molecular weight: 317.69
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.46
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.78

## 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: FC(F)(F)[C@@]1(C#CC2CC2)OCNc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL3344478
- Molecule type: Small molecule
- Molecular weight: 301.69
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 3.91
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility in PBS buffer
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CSCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1945742
- Molecule type: Small molecule
- Molecular weight: 3249.87
- Heavy atoms: 228
- Hydrogen bond donors: 61
- Hydrogen bond acceptors: 44
- TPSA: 1566.56
- LogP: -17.89
- Rotatable bonds: 114
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: soluble label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text soluble

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CS)C(N)=O)C(C)C)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL1946349
- Molecule type: Protein
- Molecular weight: 1527.55
- Heavy atoms: 106
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 26
- TPSA: 784.16
- LogP: -14.93
- Rotatable bonds: 49
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse recombinant PARP2 assessed as radioactivity incorporated from [adenine-2,8-3H]NAD into proteins by liquid scintillation spectrometry
- Assay organism: Mus musculus
- Target name: Poly [ADP-ribose] polymerase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Br.CN(C)Cc1cc2c([nH]c(=O)c3cccc(O)c32)s1
- Properties:
- ChEMBL ID: CHEMBL3219283
- Molecule type: Small molecule
- Molecular weight: 355.26
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.33
- LogP: 3.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CN(C)Cc1cc2c([nH]c(=O)c3ccccc32)s1.Cl
- Properties:
- ChEMBL ID: CHEMBL3219282
- Molecule type: Small molecule
- Molecular weight: 294.81
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 36.1
- LogP: 3.23
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b infected in human Huh-5.2 cells assessed as decrease in HCV replicon RNA replication after 4 days by luciferase assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1cn2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)cc3)cc2n1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3393728
- Molecule type: Small molecule
- Molecular weight: 797
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.26
- LogP: 7.19
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.04; units nM; pChEMBL 10.39

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2sc(-c3ccc(-c4ccc5c(c4)nc([C@@H]4C[C@H](C)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)n5C)cc3)cc2[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3393725
- Molecule type: Small molecule
- Molecular weight: 811.02
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 163.78
- LogP: 7.43
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 10.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RANKL-induced osteoclastogenesis in mouse RAW264.7 cells assessed as reduction in TRAP activity incubated for 4 days by TRAP staining 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: O=C(Nc1ccc(Cl)cc1F)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL3335183
- 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: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12500; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: O=c1oc2ccccc2c(=O)n1-c1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL3335205
- Molecule type: Small molecule
- Molecular weight: 383.12
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.21
- LogP: 2.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of drug resistance in Staphylococcus aureus ATCC 29213 assessed as increase in MIC at 0.5 times MIC measured for 20 days by CLSI based microdilution method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5276669
- Molecular weight: 589.62
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 3.35
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.13

## 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: C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)NCCCCCC.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5276435
- Molecular weight: 575.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 2.96
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against Trypanosoma brucei rhodesiense Wellcome CT infected in ICR/HA mouse assessed as curated mouse at 6.5 mg/kg, sc treated within 2 hrs of parasite infection measured up to 30 days
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1[P+](Cc1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3229251
- Molecule type: Small molecule
- Molecular weight: 402.91
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc([P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3229252
- Molecule type: Small molecule
- Molecular weight: 402.91
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0