jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC30
- Label type: binary
- Binary semantics: activity
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(OCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL145356
- Molecule type: Small molecule
- Molecular weight: 390.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.99
- LogP: 4.93
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## 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 IC30; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)COc1ccc(C(Cc2ccccc2)c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL144195
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 4.23
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
- Assay organism: Severe acute respiratory syndrome-related coronavirus
- Assay cell type: 293T/ACE2
- Target name: Spike glycoprotein
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)N(C)Cc7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4875210
- Molecule type: Unknown
- Molecular weight: 1014.3
- Heavy atoms: 72
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 15
- TPSA: 237.53
- LogP: 4.34
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7760; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)NCc7ccccc7F)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4874301
- Molecule type: Unknown
- Molecular weight: 1018.27
- Heavy atoms: 72
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 246.32
- LogP: 4.13
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Sprague-Dawley rat assessed as protection against pilocarpine-induced status epilepticus at 600 mg/kg, ip
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CC2(CCc3ccccc3C2)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1254129
- Molecule type: Small molecule
- Molecular weight: 423.94
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.71

## 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: O=C1CC2(CCc3ccccc3C2)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1254128
- Molecule type: Small molecule
- Molecular weight: 407.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 2.84
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Prodrug activation in human HeLa cells assessed as increase in GSH-mediated PpIX production at 10 to 300 uM incubated for 4 hrs by fluorescence based assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)CCC(=O)CNC(=O)OCCSSCCOC(=O)NCC(=O)CCC(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4590310
- Molecule type: Unknown
- Molecular weight: 496.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 163.4
- LogP: 0.86
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.13

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: COC(=O)CCC(=O)CN
- Properties:
- ChEMBL ID: CHEMBL1096562
- Preferred name: METHYL AMINOLEVULINATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 145.16
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.39
- LogP: -0.53
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against high level levofloxacin and methicillin-resistant Staphylococcus aureus at 8 times MIC after 24 hrs by time-kill assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O
- Properties:
- ChEMBL ID: CHEMBL5315124
- Preferred name: LEVOFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 740.76
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 181.52
- LogP: 2.26
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.31

## 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: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL31
- Preferred name: GATIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 1.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MPS1 (unknown origin) using biotin-AhxPWDPDDADITEILG-NH2 as substrate preincubated for 15 mins followed by substrate addition by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
- Properties:
- ChEMBL ID: CHEMBL4303241
- Preferred name: BAY-1161909
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 559.62
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.69
- LogP: 5.43
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.34; units nM; pChEMBL 9.47

## Query Molecule B
- Canonical SMILES: COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
- Properties:
- ChEMBL ID: CHEMBL4456085
- Preferred name: BAY-1217389
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 561.51
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.78
- LogP: 6.04
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 9.2
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCn1c(=O)/c(=C\c2ccc(Cl)c(Cl)c2)[nH]c(=O)/c1=C\c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3289267
- Molecule type: Small molecule
- Molecular weight: 399.28
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.86
- LogP: 2.69
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.69

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCn1c(=O)/c(=C/CCCCC)[nH]c(=O)/c1=C/c1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4740869
- Molecule type: Unknown
- Molecular weight: 354.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.09
- LogP: 1.92
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GABAC rho 1 receptor expressed in tsA-201 cells by FMP assay
- Assay organism: Homo sapiens
- Assay cell type: tsA-201
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCc1cc(O)no1
- Properties:
- ChEMBL ID: CHEMBL273481
- Preferred name: MUSCIMOL
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 114.1
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.28
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 620; units nM; pChEMBL 6.21
- type EC50; relation =; value 630.96; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL784
- Preferred name: IMIDAZOLE ACETIC ACID
- Molecule type: Small molecule
- Molecular weight: 126.11
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.98
- LogP: 0.04
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Lipid bilayer
- Target type: LIPID

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)NCCC(NC(=O)CCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4593113
- Molecule type: Unknown
- Molecular weight: 866.29
- Heavy atoms: 61
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 266.65
- LogP: 5.15
- Rotatable bonds: 43
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.04

## 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)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4083856
- Molecule type: Small molecule
- Molecular weight: 1763.34
- Heavy atoms: 124
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 23
- TPSA: 664.81
- LogP: -2.4
- Rotatable bonds: 65
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella typhimurium TA100 at 16 ug/plate by Ames test in presence of S9 fraction
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL3742122
- Molecule type: Small molecule
- Molecular weight: 418.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.81
- LogP: 2.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cc(C(F)(F)F)cc2c1sc(C1=NCCO1)[n+]2[O-]
- Properties:
- ChEMBL ID: CHEMBL3742294
- Molecule type: Small molecule
- Molecular weight: 333.25
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 91.67
- LogP: 2.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: ADRB2 IC50 from binding assay(nM), Determined using the Tag-lite Adrenoceptor Beta2 receptor ligand binding assay.
- Assay organism: Homo sapiens
- Target name: G protein-coupled receptor kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c2cccc(OC[C@@H](O)CNC(C)(C)COc3ccccn3)c12
- Properties:
- ChEMBL ID: CHEMBL5748424
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.29
- LogP: 2.45
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.14; units nM; pChEMBL 9.84; comment 1108957

## Query Molecule B
- Canonical SMILES: COc1ccc(OCCNC[C@H](O)COc2cccc3[nH]nc(C)c23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6053158
- Molecular weight: 401.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.86
- LogP: 2.3
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 9.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: increase in biofilm formation of Staphylococcus aureus ATCC 6738 at 10 ug/ml relative to control
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C/C=C(\C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2c1OC(C)(C)C=C2
- Properties:
- ChEMBL ID: CHEMBL1631973
- Preferred name: YUNGENSIN A
- Molecule type: Small molecule
- Molecular weight: 592.73
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 141.36
- LogP: 7.69
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.12

## 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: CCCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC2=C(O)C(C)(C/C=C(\C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O
- Properties:
- ChEMBL ID: CHEMBL1631977
- Preferred name: YUNGENSIN E
- Molecule type: Small molecule
- Molecular weight: 662.86
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 152.36
- LogP: 9.45
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse NIH/3T3 cells after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL504574
- Molecule type: Small molecule
- Molecular weight: 326.38
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.75
- LogP: 2.34
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of delta-(9)-desaturase from human HepG2 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Stearoyl-CoA desaturase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Oc2cccnc2)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL467716
- Molecule type: Small molecule
- Molecular weight: 522.39
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.55
- LogP: 6.86
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1150; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: O=C(COc1ccccc1)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL466720
- Molecule type: Small molecule
- Molecular weight: 454.31
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 4.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cells after 60 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(N(C)S(=O)(=O)c2cccc(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1933410
- Molecule type: Small molecule
- Molecular weight: 302.83
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 2.05
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 603; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CN1CCC(N(C)S(=O)(=O)c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL1933413
- Molecule type: Small molecule
- Molecular weight: 302.83
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 2.05
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.92