jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: 3-oxoacyl-[acyl-carrier-protein] synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C=C1C[C@]23C=C(Sc4ccc(C)cc4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3
- Properties:
- ChEMBL ID: CHEMBL4788159
- Molecule type: Unknown
- Molecular weight: 547.67
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 123.93
- LogP: 6.45
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.23

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: C=C1C[C@]23C=C(SC(C)(C)C)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3
- Properties:
- ChEMBL ID: CHEMBL4785001
- Molecule type: Unknown
- Molecular weight: 513.66
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 123.93
- LogP: 5.88
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mushroom tyrosinase using TBC as substrate by spectrophotometric method
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](OCCCc2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4541503
- Molecule type: Unknown
- Molecular weight: 330.33
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 139.84
- LogP: -1.15
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3620; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CCCCCCc1ccc(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL443605
- Preferred name: HEXYLRESORCINOL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 194.27
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum D6 after 72 hr by LDH assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1nc(CCc2ccccc2)c(CCCO)s1)CSCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2260628
- Molecule type: Small molecule
- Molecular weight: 465.68
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.19
- LogP: 5.8
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 35400; units nM; pChEMBL 4.45

## Query Molecule B
- Canonical SMILES: CC(=O)NCCCc1sc(CCC(=O)CSCCCc2ccccc2)nc1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2260632
- Molecule type: Small molecule
- Molecular weight: 508.75
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.06
- LogP: 5.86
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to IRE1 in mouse 5TGM1 cells assessed as inhibition of IRE1/XBP1 pathway activation by measuring reduction in XBP1s expression at 5 uM measured after 24 hrs by immunoblot analysis
- Assay organism: Mus musculus
- Assay cell type: 5TGM1
- Target name: Serine/threonine-protein kinase/endoribonuclease IRE1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1oc2c(C3OCCCO3)c(O)ccc2c2c1CNCC2
- Properties:
- ChEMBL ID: CHEMBL3265268
- Molecule type: Small molecule
- Molecular weight: 303.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.93
- LogP: 1.58
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.78

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC1(C)COC(c2c(O)ccc3c4c(c(=O)oc23)CNCC4)OC1
- Properties:
- ChEMBL ID: CHEMBL4445499
- Molecule type: Unknown
- Molecular weight: 331.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.93
- LogP: 2.22
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.18/protocols.io.q26g7yebkgwz/v3
- Assay organism: Zika virus
- Target name: Nonstructural protein 3
- Target type: SINGLE PROTEIN
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: Cn1cc2cc(Cl)cc(C(=O)Nc3ccc4c(c3)CNC4)c2n1
- Properties:
- ChEMBL ID: CHEMBL5598611
- Molecular weight: 326.79
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.95
- LogP: 3.08
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 214; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)C[C@H]1NCc2cc(NC(=O)c3cc(Cl)cc4[nH]ncc34)ccc21
- Properties:
- ChEMBL ID: CHEMBL5604603
- Molecular weight: 411.89
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.91
- LogP: 3.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-alzheimer activity against scopolamine-induced cognitive dysfunction mouse model assessed as upregulation of AChE activity in hippocampus at 50 to 100 mg/kg, po dosed for 10 days by colorimetric analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1c[nH]c2ccccc12)c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1512476
- Molecule type: Small molecule
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## 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: CON(C)C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5071046
- Molecule type: Unknown
- Molecular weight: 367.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.66
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of INSR (unknown origin) after 60 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Insulin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4069365
- Molecule type: Small molecule
- Molecular weight: 421.38
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 101.31
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2130; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2ccoc12
- Properties:
- ChEMBL ID: CHEMBL4078893
- Molecule type: Small molecule
- Molecular weight: 427.81
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 75.45
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cytochrome P450 14alpha-demethylase
- Target type: SINGLE PROTEIN
- Target organism: Penicillium digitatum

## Reference Molecule A
- Canonical SMILES: CC[C@H](CCn1cncn1)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL2228870
- Molecule type: Small molecule
- Molecular weight: 245.33
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 2.87
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## 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: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
- Properties:
- ChEMBL ID: CHEMBL520897
- Preferred name: TRIADIMEFON
- Molecule type: Small molecule
- Molecular weight: 293.75
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.01
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at recombinant human Galectin 3 expressed in Escherichia coli BL21 incubated for 5 mins by fluorescence anisotropy assay
- Assay organism: Homo sapiens
- Target name: Galectin-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(N[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL4557916
- Molecule type: Unknown
- Molecular weight: 446.35
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 91.18
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 79000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](Nc2cccc(Cl)c2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4465115
- Molecule type: Unknown
- Molecular weight: 450.77
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 81.95
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as decrease in cell viability after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1C[C@@H](O)[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O
- Properties:
- ChEMBL ID: CHEMBL3893130
- Molecule type: Small molecule
- Molecular weight: 380.31
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.82
- LogP: 1.11
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.65

## 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: O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O
- Properties:
- ChEMBL ID: CHEMBL3963585
- Molecule type: Small molecule
- Molecular weight: 362.29
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.59
- LogP: 1.92
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: P2X purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2313113
- Molecule type: Small molecule
- Molecular weight: 333.23
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 4.98
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2220; units nM; pChEMBL 5.65
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68
- type IC50; relation =; value 5570; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C(=O)N1c2ccccc2C=Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3103375
- Molecule type: Small molecule
- Molecular weight: 320.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 23.55
- LogP: 5.55
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 1
- Target name: Inosine-5'-monophosphate dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL451855
- Molecule type: Small molecule
- Molecular weight: 716.35
- Heavy atoms: 43
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 327.27
- LogP: -3.31
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 62; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: NC(=O)c1csc([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL2364562
- Molecule type: Small molecule
- Molecular weight: 669.46
- Heavy atoms: 43
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 18
- TPSA: 327.27
- LogP: -2.3
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]cocaine binding to the dopamine transporter.
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN1C2CCC1C(C(=O)OC)[C@@H](c1ccc(F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL416818
- Molecule type: Small molecule
- Molecular weight: 305.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL281594
- Preferred name: VANOXERINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 450.57
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 5.32
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) pdm09 infected in MDCK cells assessed as inhibition of virus replication compound incubated with uninfected host cell for 1 hr followed by viral infection for 24 hrs measured after viral cultivation in host cell for 48 hrs by hemagglutination test
- Assay organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))
- Target name: Influenza A virus (A/Puerto Rico/8/1934(H1N1))
- Target type: ORGANISM
- Target organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1nc3ccccc3[nH]1)C2
- Properties:
- ChEMBL ID: CHEMBL4474898
- Molecule type: Unknown
- Molecular weight: 327.5
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.04
- LogP: 4.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCN1CCCCC1)C2
- Properties:
- ChEMBL ID: CHEMBL4544398
- Molecule type: Unknown
- Molecular weight: 262.44
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 15.6
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEK293 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL325041
- Preferred name: BORTEZOMIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 384.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.44
- LogP: 0.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](COC)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O
- Properties:
- ChEMBL ID: CHEMBL5177533
- Molecular weight: 594.66
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 128.75
- LogP: 1.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.15