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: Antimicrobial activity against methicillin-resistant Staphylococcus aureus 0002 at 100 ug after 20 hrs by agar plate diffusion assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(O)c1c(C=O)cc3ccc(O)c(OC)c3c1-2
- Properties:
- ChEMBL ID: CHEMBL515799
- Preferred name: VITROFOLAL C
- Molecule type: Small molecule
- Molecular weight: 366.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- 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: COc1cc(-c2c3c(cc4cc(OC)c(O)cc24)C(=O)OC3)ccc1O
- Properties:
- ChEMBL ID: CHEMBL486411
- Preferred name: DETETRAHYDROCONIDENDRIN
- Molecule type: Small molecule
- Molecular weight: 352.34
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus ATCC 25923 assessed as membrane disruption at 4 X MIC after 2 hrs by SYTOX staining-based fluorescence microscopic analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]1N
- Properties:
- ChEMBL ID: CHEMBL2333430
- Molecule type: Small molecule
- Molecular weight: 852.08
- Heavy atoms: 59
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 19
- TPSA: 361.98
- LogP: -3.29
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.04

## 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: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL184618
- Preferred name: FRAMYCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 614.65
- Heavy atoms: 42
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 19
- TPSA: 353.11
- LogP: -8.9
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse B16F10 cells xenografted in C57BL/6 mouse assessed as apoptotic regions at 20 mg/kg, ip measured after 24 days of tumor inoculation by VE-cadherin
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCNC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3298809
- Molecule type: Small molecule
- Molecular weight: 695.45
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.63
- LogP: 4.62
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.14

## 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[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL384467
- Preferred name: DEXAMETHASONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.9
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus SplB using fluorogenic Ac-Tro-Glu-Leu-Gln-ACC as substrate by spectrofluorometry
- Assay organism: Staphylococcus aureus
- Target name: Serine protease SplB
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(CCC(N)=O)P(=O)(Oc1ccccc1)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2165309
- Molecule type: Small molecule
- Molecular weight: 709.74
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 218.24
- LogP: 4.14
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: COc1ccc(OP(=O)(Oc2ccc(OC)cc2)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2165310
- Molecule type: Small molecule
- Molecular weight: 769.79
- Heavy atoms: 54
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 236.7
- LogP: 4.15
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PARP-2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)n1
- Properties:
- ChEMBL ID: CHEMBL5619750
- Molecular weight: 452.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.74
- LogP: 2.14
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64.64; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)n3cccc43)CC2)c(C)n1
- Properties:
- ChEMBL ID: CHEMBL5618198
- Molecular weight: 430.51
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.74
- LogP: 2.17
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of radio-labeled smoothened agonist from mouse Smo by radio-ligand competition binding assay
- Assay organism: Mus musculus
- Target name: Protein smoothened
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(Cc2ccccc2)nnc(N2CCC(c3nc4ncccc4[nH]3)CC2)c1C
- Properties:
- ChEMBL ID: CHEMBL3958236
- Molecule type: Small molecule
- Molecular weight: 398.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.59
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1c(Cc2ccccc2)nnc(N2CCC(O)(c3ccc(C(C)(C)O)cn3)CC2)c1C
- Properties:
- ChEMBL ID: CHEMBL3949191
- Molecule type: Small molecule
- Molecular weight: 432.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 82.37
- LogP: 3.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Enterococcus faecalis DNA gyrase subunit B using ATP as substrate assessed as release of inorganic phosphate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
- Assay organism: Enterococcus faecalis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1Br
- Properties:
- ChEMBL ID: CHEMBL2331852
- Molecule type: Small molecule
- Molecular weight: 369.68
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.48
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl
- Properties:
- ChEMBL ID: CHEMBL2331855
- Molecule type: Small molecule
- Molecular weight: 426.94
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.5
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Integrin alpha-5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1onc(-c2cccnc2)c1COc1ccc(C(=O)NC2CCOCC2)nn1
- Properties:
- ChEMBL ID: CHEMBL5831822
- Molecular weight: 395.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.26
- LogP: 2.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 65; units nM; pChEMBL 7.19; comment 1074951

## Query Molecule B
- Canonical SMILES: Cc1onc(-c2ccc(Cl)cn2)c1COc1ccc(C(=O)NC2CCOCC2)nn1
- Properties:
- ChEMBL ID: CHEMBL5874702
- Molecular weight: 429.86
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.26
- LogP: 2.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum 7G8 clone M2 assessed as inhibition of [3H]hypoxanthine incorporation
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL269671
- Preferred name: ARTEMISININ
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 282.34
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 2.39
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.7; units nM; pChEMBL 7.71

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL361497
- Preferred name: ARTESUNATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 384.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 100.52
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Invivo antifungal activity against fluconazole-resistant Candida albicans 901 infected in male mouse model assessed as decrease in IFN-gamma protein expression in lungs at 0.5 microg/g, iv pre-infected with fungi by intravenous injection for 5 days followed by compound administration for four times starting from day 6 and measured on day 8 by Western blot analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL157101
- Preferred name: KETOCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.44
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## 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: Cc1c(CN2CCC(NCC(O)(Cn3cncn3)c3ccc(Cl)cc3)CC2)cccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5562102
- Molecular weight: 516.09
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.21
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human XBP1 splicing in human HT1080-CMV-XBP1-Luciferase cells assessed as luciferase signal by Promega Bright-Glo luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cnc(Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)c(-c2ccnc(N[C@H]3CCCNC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3355998
- Molecule type: Small molecule
- Molecular weight: 528.62
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 112.67
- LogP: 6.27
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL3356004
- Molecule type: Small molecule
- Molecular weight: 580.71
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 132.12
- LogP: 6.28
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for 50% inhibition of Angiotensin I converting enzyme
- Assay organism: Cavia porcellus
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CN1CCC(CS)C1=O
- Properties:
- ChEMBL ID: CHEMBL11507
- Molecule type: Small molecule
- Molecular weight: 189.24
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: -0.15
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CC(=O)SCC1CCCN(C(C)C(=O)O)C1=O
- Properties:
- ChEMBL ID: CHEMBL416339
- Molecule type: Small molecule
- Molecular weight: 259.33
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.68
- LogP: 0.98
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Cy5-O-Len from 6His-tagged CRBN/DDB1 (unknown origin) incubated for 1 hr under dark condition by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Protein cereblon/DNA damage-binding protein 1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5271340
- Molecular weight: 815.31
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 208.16
- LogP: 3.31
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1028.7; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCC(=O)N3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5283559
- Molecular weight: 786.36
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 159.24
- LogP: 4.9
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes preincubated for 1 hr followed by compound washout for 2 hrs and subsequent addition of [125I]-CRF measured after 1 hr by liquid scintillation counting method
- Assay organism: Homo sapiens
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
- Properties:
- ChEMBL ID: CHEMBL309138
- Molecule type: Small molecule
- Molecular weight: 380.54
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.56
- LogP: 4.41
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CCC(CC)c1ccc(Cl)c2nc(Oc3c(C)cc(Cl)cc3Cl)n(C)c12
- Properties:
- ChEMBL ID: CHEMBL4069551
- Molecule type: Small molecule
- Molecular weight: 411.76
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 7.54
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mu opioid receptor by guinea pig ileum assay
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL458631
- Molecule type: Small molecule
- Molecular weight: 514.63
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.76
- LogP: 2.26
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.69; units nM; pChEMBL 8.57

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL501451
- Molecule type: Small molecule
- Molecular weight: 500.6
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.76
- LogP: 2.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.59