jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNF-induced NF-kappaB activation in human A549 cells after 15 hrs
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL520750
- Molecule type: Small molecule
- Molecular weight: 545.9
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.48
- LogP: 3.57
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.95; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL517440
- Molecule type: Small molecule
- Molecular weight: 527.91
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.48
- LogP: 3.43
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@H](COP2(=O)OCc3ccccc3O2)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3613283
- Molecule type: Small molecule
- Molecular weight: 680.59
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 15
- TPSA: 223.76
- LogP: 2.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.7; units nM; pChEMBL 8.43

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3613284
- Molecule type: Small molecule
- Molecular weight: 880.95
- Heavy atoms: 57
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 19
- TPSA: 257.9
- LogP: 4.05
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR-2 tyrosine kinase (unknown origin) after 30 mins by HTRF method
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3114021
- Molecule type: Small molecule
- Molecular weight: 374.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.1
- LogP: 4.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.56

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

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

## Query Molecule B
- Canonical SMILES: COc1cccc(Nc2nccc(N(C)c3ccc4cn(C)nc4c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3114028
- Molecule type: Small molecule
- Molecular weight: 360.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.1
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma brucei brucei with AQP triple knock out after 48 hrs by resazurin-based assay
- Assay organism: Trypanosoma brucei brucei
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: O=Cc1ccc(OCCCCCCCCCCCCCCBr)cc1O
- Properties:
- ChEMBL ID: CHEMBL4237726
- Molecule type: Small molecule
- Molecular weight: 413.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 6.66
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4250711
- Molecule type: Small molecule
- Molecular weight: 689.72
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 6.54
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in beagle dog assessed as vomiting at 100 to 300 mg/kg/day oral gavage observed for 14 days
- Assay organism: Canis lupus familiaris
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C(=O)Oc1cc2c(s1)CCN([C@H](C(=O)OC)c1ccccc1Cl)C2
- Properties:
- ChEMBL ID: CHEMBL5286343
- Molecular weight: 431.94
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.84
- LogP: 4.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.38

## 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: C/C=C/C(=O)Oc1cc2c(s1)CCN([C@H](C(=O)OC)c1ccccc1Cl)C2
- Properties:
- ChEMBL ID: CHEMBL5278027
- Molecular weight: 405.9
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.84
- LogP: 4.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro anti-oxytocic activity in rat uterus (0.5 mM Mg2+)
- Assay organism: Rattus norvegicus
- Assay tissue: Uterus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3349851
- Molecule type: Small molecule
- Molecular weight: 1092.36
- Heavy atoms: 76
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 374.59
- LogP: -0.95
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6.17; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@H]1NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3349504
- Molecule type: Small molecule
- Molecular weight: 1058.34
- Heavy atoms: 73
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 374.59
- LogP: -1.15
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 7.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human SK-MEL3 cells assessed as reduction in cell viability incubated for 24 hrs in presence of deferoxamine by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL3
- Target name: SK-MEL3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)Oc2ccc3ccc(=O)oc3c2)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL5265840
- Molecular weight: 526.58
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 110.5
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 118; units nM; pChEMBL 6.93

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)Oc2ccc3oc(=O)ccc3c2)O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL5276359
- Molecular weight: 526.58
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 110.5
- LogP: 4.69
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TGR5/CRE Luciferase Assay: In the following tables TGR5 activation by compounds and subsequent increase in intracellular cAMP were evaluated using a luciferase reporter gene assay. Human embryonic kidney (HEK) 293 cells were transiently co-transfected with pCMV tag4b-TGR5 h (to follow hTGR5 activation) or pCMV AC6-TGR5m (to follow mTGR5 activation) expression plasmids and the pCRE TA-Luciferase reporter plasmid using the JET PEI reagent (Polyplus transfection). Transfected cells were seeded in 96-well plates and incubated overnight with the test compounds at increasing concentrations tested in duplicate. Lithocolic acid (LCA) at 10 μM was used as a positive reference compound. The cAMP-dependent luciferase expression was followed using the BrightGlo reagent according to the manufacturer (Promega) instructions. Luminescence was read with a Mithras plate reader (Berthold). Data were expressed as percentage of the 10 μM LCA value and EC50 values were calculated using XL fit 5 software or GraphPad Prism 5. Concentration-response curves were fitted by a nonlinear regression analysis to a 4 parameter logistic equation.
- Assay organism: Mus musculus
- Target name: G-protein coupled bile acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCC[N+]45CCN(CC4)CC5)cc3F)n2-c2ccc(F)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4117224
- Molecule type: Small molecule
- Molecular weight: 654.78
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 51.99
- LogP: 6.28
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.38
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10; units nM; pChEMBL 8; comment 795994

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4116110
- Molecule type: Small molecule
- Molecular weight: 581.68
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 39.52
- LogP: 6.42
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.26
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
- Target name: Polyunsaturated fatty acid lipoxygenase ALOX12
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(O)CSC1c2cccc(O)c2C(=O)c2c(O)cccc21
- Properties:
- ChEMBL ID: CHEMBL541721
- Molecule type: Small molecule
- Molecular weight: 316.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)cccc2C(SCc2ccccc2)c2cccc(O)c21
- Properties:
- ChEMBL ID: CHEMBL106514
- Molecule type: Small molecule
- Molecular weight: 348.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.53
- LogP: 4.67
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Cn2c3ccccc3c3cc(C)c4c(c32)C=CC(C)(CCC=C(C)C)O4)cc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL502119
- Preferred name: CHRESTFOLINE C
- Molecule type: Small molecule
- Molecular weight: 540.71
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.18
- LogP: 9.71
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.21

## 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: Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)[C@H]1[C@H]3CC(C)(C)Oc4c(C)cc5c6ccccc6n(c5c43)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL525253
- Preferred name: MURRANIMBINE
- Molecule type: Small molecule
- Molecular weight: 526.68
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.18
- LogP: 9.08
- Rotatable bonds: 0
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1cnn(C(C)(C)C)c(=O)c1Cl)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL5555605
- Molecular weight: 457.9
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.74
- LogP: 3.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## 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: c1ccc(CCc2ccccc2OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL217425
- Molecule type: Small molecule
- Molecular weight: 289.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.12
- LogP: 4.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability assessed as pepsin (unknown origin)-mediated degradation in simulated human intestinal fluid at 37 degC measured up to 12 hrs by reverse-phase HPLC analysis
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C3CCC(=O)N3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CSSC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3810415
- Molecule type: Small molecule
- Molecular weight: 3518.98
- Heavy atoms: 243
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 49
- TPSA: 1253.85
- LogP: -8.01
- Rotatable bonds: 44
- Ring count: 13
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CSSC[C@H](N)C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N3)NC2=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3809240
- Molecule type: Protein
- Molecular weight: 3542.06
- Heavy atoms: 244
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 50
- TPSA: 1269.36
- LogP: -8.65
- Rotatable bonds: 43
- Ring count: 12
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of IL-23 production in C57BL/6 mouse BMDM cells at 2 ug/ml incubated for 48 hrs in presence of 1 nmol [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-octadecoxybenzoyl)oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl 4-octadecoxybenzoate by ELISA
- Assay organism: Mus musculus
- Assay cell type: BMDM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1779325
- Preferred name: MURAMYL DIPEPTIDE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 492.48
- Heavy atoms: 34
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 246.84
- LogP: -4.33
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- 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: CCCCOC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL1908312
- Preferred name: MURABUTIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 548.59
- Heavy atoms: 38
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 235.84
- LogP: -3.07
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro growth inhibition against CCRF-CEM human lymphoblast cells
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[Se](=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL288743
- Molecule type: Small molecule
- Molecular weight: 217.13
- Heavy atoms: 11
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1ccc([Se](=O)(=O)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL37569
- Molecule type: Small molecule
- Molecular weight: 281.6
- Heavy atoms: 14
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 1.44
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.85