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: Antibacterial activity against Escherichia coli ATCC 25922 assessed as inhibition of bacterial growth incubated for 18 hrs in presence of 25 mM bicarbonate
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5561258
- Molecular weight: 1465.68
- Heavy atoms: 104
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 21
- TPSA: 613.23
- LogP: -6.41
- Rotatable bonds: 46
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.03

## 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@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](N)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3115751
- Molecule type: Protein
- Molecular weight: 1394.6
- Heavy atoms: 99
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 20
- TPSA: 584.13
- LogP: -5.91
- Rotatable bonds: 44
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CA12 assessed as intrinsic dissociation constant by thermal shift assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(N2CC(C(=O)O)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4452277
- Molecule type: Unknown
- Molecular weight: 346.79
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 117.77
- LogP: 1.04
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4439909
- Molecule type: Unknown
- Molecular weight: 312.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 117.77
- LogP: 0.39
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 9.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@H](C(C)(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3086264
- Molecule type: Small molecule
- Molecular weight: 742.76
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 149.1
- LogP: 4.57
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.2; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(C=C)cc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3086255
- Molecule type: Small molecule
- Molecular weight: 756.78
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 149.1
- LogP: 5.28
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human G411 cells incubated for 9 to 12 days by IncuCyte zoom live-cell imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: G411
- Target name: G411
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4168754
- Molecule type: Small molecule
- Molecular weight: 342.36
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 126.65
- LogP: 0.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4542380
- Molecule type: Unknown
- Molecular weight: 380.49
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 77.49
- LogP: 2.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli PDBc-E1 expressed in Escherichia coli TB1 using sodium pyruvate as substrate assessed as reduction of 2,6-DCPIP preincubated for 3 mins followed by ThDP addition
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ncc(Cn2nnc(C(=O)N/N=C/c3ccc4c(c3)OCO4)c2C)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL3105590
- Molecule type: Small molecule
- Molecular weight: 394.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 142.43
- LogP: 0.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14460; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: Cc1ncc(Cn2nnc(C(=O)N/N=C/c3ccc(F)cc3)c2C)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL3105588
- Molecule type: Small molecule
- Molecular weight: 368.38
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.97
- LogP: 1.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence 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: O=C(CCCCCCNC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL4173338
- Molecule type: Small molecule
- Molecular weight: 409.53
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.46
- LogP: 3.65
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(CNC2CC2c2ccccc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL4166084
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 2.85
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards serotonin transporter (SERT)
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL353333
- Molecule type: Small molecule
- Molecular weight: 371.22
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 2.69
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.36; units nM; pChEMBL 9.44

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
- Properties:
- ChEMBL ID: CHEMBL311347
- Molecule type: Small molecule
- Molecular weight: 385.25
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.03
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(C)nc3)ccc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL5190568
- Molecular weight: 409.51
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.16
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced COX-2 expression at 0.5 uM incubated for 2 hrs prior to LPS challenge measured after 24 hrs by Western blot analysis
- 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=C1C=C(Oc2ccccc2)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL2391134
- Molecule type: Small molecule
- Molecular weight: 250.25
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.87
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## 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: COc1ccc(OC2=CC(=O)/C(=N\O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2391138
- Molecule type: Small molecule
- Molecular weight: 295.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.12
- LogP: 2.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BMP9-stimulated ALK1 in mouse C2C12 cells assessed as reduction in Smad1/5 phosphorylation at 10 uM pretreated for 2 hrs followed by BMP9-stimulation after 30 mins by western blot analysis relative to control
- Assay organism: Mus musculus
- Target name: Activin receptor type-1-like
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)NCC[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL4071615
- Molecule type: Small molecule
- Molecular weight: 367.4
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.32
- LogP: 0.51
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)[C@H](O)CCC[C@H](C)OC2=O
- Properties:
- ChEMBL ID: CHEMBL4072401
- Molecule type: Small molecule
- Molecular weight: 368.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: 1.54
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ITK by DELFIA assay
- Target name: Tyrosine-protein kinase ITK/TSK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCn1ccnc1
- Properties:
- ChEMBL ID: CHEMBL485031
- Molecule type: Small molecule
- Molecular weight: 509.61
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 108.84
- LogP: 4.99
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.36

## 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(=O)C1CCCCC1)c1ccc2c(c1)nc(CC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL485591
- Molecule type: Small molecule
- Molecular weight: 470.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 118.84
- LogP: 4.46
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human K562 cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(CC)n(-c2ccncc2S(N)(=O)=O)n1
- Properties:
- ChEMBL ID: CHEMBL2436874
- Molecule type: Small molecule
- Molecular weight: 280.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.87
- LogP: 1.04
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.91

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cnccc1N1CCN(c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436884
- Molecule type: Small molecule
- Molecular weight: 320.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.31
- LogP: -0.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Influenza A virus (A/Wyoming/03/2003(H3N2)) H3 hemagglutinin after 2 hrs by avidin-biotin-peroxidase complex method in presence of glucose
- Assay organism: Influenza A virus (A/Wyoming/03/2003(H3N2))
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3764730
- Molecule type: Small molecule
- Molecular weight: 1092.42
- Heavy atoms: 76
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 13
- TPSA: 396.15
- LogP: -1.24
- Rotatable bonds: 33
- Ring count: 3
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.02

## 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@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3765744
- Molecule type: Small molecule
- Molecular weight: 1092.42
- Heavy atoms: 76
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 13
- TPSA: 396.15
- LogP: -1.24
- Rotatable bonds: 33
- Ring count: 3
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scintillation counting method
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL333357
- Preferred name: ENDOMORPHIN 2
- Molecule type: Protein
- Molecular weight: 571.68
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.85
- LogP: 1.19
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.79; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H]1CC(=O)N[C@H]2CC[C@H](CC2)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3355778
- Molecule type: Small molecule
- Molecular weight: 739.87
- Heavy atoms: 54
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 234.84
- LogP: 0.64
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against DRV-resistant HIV-1 assessed as inhibition of viral growth by single-round infection assay
- 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: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(O)c(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5401237
- Molecular weight: 556.68
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 136.4
- LogP: 3.08
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23180; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.62