jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at 5HT2A receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2
- Properties:
- ChEMBL ID: CHEMBL3286557
- Molecule type: Small molecule
- Molecular weight: 304.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 2.35
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.91

## 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: CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL3286556
- Molecule type: Small molecule
- Molecular weight: 282.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 2.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against methicillin-resistant Staphylococcus aureus assessed as reduction in viable bacteria at 1 to 8 times MIC measured at 1 hr by time-kill assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5563248
- Molecular weight: 2038.54
- Heavy atoms: 145
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 23
- TPSA: 892.8
- LogP: -5.87
- Rotatable bonds: 67
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## 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](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL5565291
- Molecular weight: 2185.72
- Heavy atoms: 156
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 24
- TPSA: 954.7
- LogP: -5.65
- Rotatable bonds: 73
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Log Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity of compound (10 uM) towards E291Q receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells; Inactive
- Assay cell type: HEK293
- Target name: C-C chemokine receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL337246
- Molecule type: Small molecule
- Molecular weight: 433.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 3.44
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.73

## 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 Log Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2c[nH]c3ccc(O)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL432713
- Molecule type: Small molecule
- Molecular weight: 500.47
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 68.36
- LogP: 6.36
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at ER signaling in human MCF7 cells assessed as decrease in PgR mRNA expression incubated for 24 hrs in presence of beta-estradiol by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1358
- Preferred name: FULVESTRANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 606.78
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.52
- LogP: 8.68
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.13

## 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[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)CO
- Properties:
- ChEMBL ID: CHEMBL5574743
- Molecular weight: 728.72
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.67
- LogP: 6.29
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human GST-tagged GRB2-SH2 domain expressed in Escherichia coli BL21(DE3) pLys after 60 to 80 secs in presence of 1 mM phosphate buffer by SPR assay
- Assay organism: Homo sapiens
- Target name: Growth factor receptor-bound protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4101397
- Molecule type: Small molecule
- Molecular weight: 1125.18
- Heavy atoms: 79
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 472.01
- LogP: -5.3
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.09

## 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: NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCc3cn(nn3)CCC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4083407
- Molecule type: Small molecule
- Molecular weight: 1151.18
- Heavy atoms: 81
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 18
- TPSA: 482.85
- LogP: -5.78
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in cynomolgus monkey putamen at 185 to 259 MBq, iv measured over 180 mins by micro PET image analysis
- Assay organism: Macaca fascicularis
- Assay tissue: Putamen
- Target name: Putamen
- Target type: TISSUE
- Target organism: Macaca fascicularis

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCC[18F])c4ccccc4n3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3629005
- Molecule type: Small molecule
- Molecular weight: 453.51
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.06
- LogP: 5.62
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## 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 uptake; comment Active

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3OCC[18F])cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3629008
- Molecule type: Small molecule
- Molecular weight: 453.51
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.06
- LogP: 5.62
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on cellular Akt level in HEK293 cells pre-treated at 100 nM to 800 uM followed by leucine stimulation for 10 mins by immunoblotting analysis
- 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]1CNC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3809276
- Molecule type: Small molecule
- Molecular weight: 142.2
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 0.71
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.59

## 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: CC(C)C[C@H](N)CNO
- Properties:
- ChEMBL ID: CHEMBL3809937
- Molecule type: Small molecule
- Molecular weight: 132.21
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 58.28
- LogP: 0.34
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum NF54 3D7 after 48 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C(C#N)=C\Nc1ccc2c(c1)c1ccccc1n2CC
- Properties:
- ChEMBL ID: CHEMBL218703
- Molecule type: Small molecule
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.05
- LogP: 4.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(=CNc1ccc2sc3ccccc3c2c1)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL218467
- Molecule type: Small molecule
- Molecular weight: 369.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 64.63
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction apoptosis in mouse A2C12 cells assessed as relative caspase activity at 10 uM/L after 2 hrs by rhodamine 110 fluorescence assay
- Assay organism: Mus musculus
- Assay cell type: A2C12
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(OC(=O)NCCN2C(=O)CCCCCCCCC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL1630378
- Molecule type: Small molecule
- Molecular weight: 600.67
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 136.9
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.26

## 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: CC[C@@]1(OC(=O)NCCN2C(=O)CCSSCCC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL1630376
- Molecule type: Small molecule
- Molecular weight: 608.7
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 136.9
- LogP: 3.34
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Telomeric repeat-binding factor 2-interacting protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 53.9; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: CSCC[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](CCSC)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCCC(=O)NCCC(=O)NC(CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4299367
- Molecule type: Unknown
- Molecular weight: 2494.93
- Heavy atoms: 176
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 35
- TPSA: 876.5
- LogP: -3.23
- Rotatable bonds: 66
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells
- Assay organism: Homo sapiens
- Assay cell type: KDR15
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNc1cccc(OC2=CC(=O)C(Nc3ncnc4cc(OCCOC)c(OC)cc34)=CC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL202389
- Molecule type: Small molecule
- Molecular weight: 490.52
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 120.9
- LogP: 3.51
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=C(Cl)C3=O)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2113171
- Molecule type: Small molecule
- Molecular weight: 483.86
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 108.87
- LogP: 2.89
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV2 ROD infected in MT4 cells by MTT
- Assay organism: Human immunodeficiency virus 2
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: CCc1c(Cc2cc(C)cc(C)c2)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL259362
- Molecule type: Small molecule
- Molecular weight: 422.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.05
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 52780; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)CSc2nc(Cc3cc(C)cc(C)c3)c(C)c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL409681
- Molecule type: Small molecule
- Molecular weight: 408.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.05
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant delta opioid receptor expressed in human HEK293 cells by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13
- Properties:
- ChEMBL ID: CHEMBL1929362
- Molecule type: Small molecule
- Molecular weight: 398.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 36.36
- LogP: 4.88
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.34; units nM; pChEMBL 8.63

## Query Molecule B
- Canonical SMILES: Oc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
- Properties:
- ChEMBL ID: CHEMBL1929365
- Molecule type: Small molecule
- Molecular weight: 396.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 36.36
- LogP: 4.63
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 9.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CRL2365 cells by MTT assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCC[C@@](C)(O)CCc1oc(OC)c(C)c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL1097829
- Molecule type: Small molecule
- Molecular weight: 338.49
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.7
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: COc1oc(CC(O)CCCCCOc2ccc(-c3ccccc3)cc2)c(C)c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL1098149
- Molecule type: Small molecule
- Molecular weight: 436.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.9
- LogP: 5.48
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human IMR32 cells assessed as cell viability after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: IMR-32
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ccc6cccc7ccc3c5c67)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL1288637
- Molecule type: Small molecule
- Molecular weight: 599.64
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 95.48
- LogP: 7.12
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5cc6ccccc6cc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL1288635
- Molecule type: Small molecule
- Molecular weight: 575.62
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 95.48
- LogP: 6.53
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.64