jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Amine oxidase [copper-containing] 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cnc(N2CCN(c3nccc(COC(=O)NC(=N)N)c3F)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL5870925
- Molecular weight: 432.42
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 159.65
- LogP: 0.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77; comment 932692

## Query Molecule B
- Canonical SMILES: NC/C(=C/F)COc1ccc(-c2nc(C3CC3)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL5841460
- Molecular weight: 289.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.17
- LogP: 2.8
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human OVCAR3 cells after 96 hrs
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nn(-c2ccc(NC(=O)OCc3ccccc3)c(C)c2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL570812
- Molecule type: Small molecule
- Molecular weight: 355.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.59
- LogP: 2.89
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43000; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: Cc1cccc(Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2-c2ccc(O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4078924
- Molecule type: Small molecule
- Molecular weight: 465.6
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.36
- LogP: 5.71
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Moraxella catarrhalis assessed as percent susceptible isolates by CLSI M7-A7 method
- Assay organism: Moraxella catarrhalis
- Target name: Moraxella catarrhalis
- Target type: ORGANISM
- Target organism: Moraxella catarrhalis

## Reference Molecule A
- Canonical SMILES: Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL819
- Preferred name: OXACILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 401.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 112.74
- LogP: 1.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.75

## 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: 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: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SK-BR-3 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCNC(=O)[C@H](CC)[C@H]1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=C[C@@H](O)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1
- Properties:
- ChEMBL ID: CHEMBL3236392
- Molecule type: Small molecule
- Molecular weight: 788.08
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 153.01
- LogP: 5.85
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CCOC(=O)O[C@@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)NCCc4ccc(F)cc4)CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2
- Properties:
- ChEMBL ID: CHEMBL4287386
- Molecule type: Small molecule
- Molecular weight: 944.23
- Heavy atoms: 67
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 168.31
- LogP: 8.78
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse NIH/3T3 cells after 56 to 60 hrs by MTT assay in presence of 3.5 nM of growth factor NT3
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(c3nc(NCCOCCOCCOCc4cn(CC#Cc5ccc(-c6c7ccc(=[N+]8CCCCC8)cc-7oc7cc(N8CCCCC8)ccc67)cc5)nn4)nc(N4CCN(C(=O)[C@H](Cc5ccc(O)cc5)n5cc([C@@H](N)[C@@H](C)CC)nn5)CC4)n3)CC2)nn1
- Properties:
- ChEMBL ID: CHEMBL2203441
- Molecule type: Small molecule
- Molecular weight: 1537.91
- Heavy atoms: 113
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 23
- TPSA: 329.51
- LogP: 8.59
- Rotatable bonds: 31
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 1
- Fraction Csp3: 0.48
- QED: 0.01

## 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: CC[C@H](C)[C@@H](C(=O)N1CCN(c2nc(NCCOCCOCCOCc3cn(CC#Cc4ccc(-c5c6ccc(=[N+]7CCCCC7)cc-6oc6cc(N7CCCCC7)ccc56)cc4)nn3)nc(N3CCN(C(=O)[C@H]([C@@H](C)CC)n4cc([C@@H](N)Cc5ccc(O)cc5)nn4)CC3)n2)CC1)n1cc([C@@H](N)Cc2ccc(O)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL2203442
- Molecule type: Small molecule
- Molecular weight: 1537.91
- Heavy atoms: 113
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 23
- TPSA: 329.51
- LogP: 8.59
- Rotatable bonds: 31
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 1
- Fraction Csp3: 0.48
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1)) neuraminidase by fluorometric assay
- Assay organism: Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1))
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL1229
- Preferred name: OSELTAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 1.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human ST486 cells after 48 to 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ST486
- Target name: ST486
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3=O.Cl
- Properties:
- ChEMBL ID: CHEMBL1938702
- Molecule type: Small molecule
- Molecular weight: 476.96
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.36
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1CCOCCO
- Properties:
- ChEMBL ID: CHEMBL1938701
- Molecule type: Small molecule
- Molecular weight: 413.43
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.35
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 5A, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL537
- Preferred name: HYDROQUINONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 110.11
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 1.1
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14100; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: Oc1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL280998
- Preferred name: CATECHOL
- Molecule type: Small molecule
- Molecular weight: 110.11
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 1.1
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human RXFP4 expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation preincubated for 30 mins followed by forskolin-stimulation and measured after 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Relaxin-3 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc2c(/C=N/NC(=N)NCCc3ccc(Cl)c(Cl)c3)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL4470544
- Molecule type: Unknown
- Molecular weight: 404.3
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 96.29
- LogP: 4.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CCc1cc(O)cc2c(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL4522365
- Molecule type: Unknown
- Molecular weight: 383.88
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 96.29
- LogP: 3.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of FITC-labeled BH3 peptide from human Bcl-XL after 1 hr by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Bcl-2-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3cccc(F)c3)C3=C(N=4)c4ccccc4CC3)o2)c1
- Properties:
- ChEMBL ID: CHEMBL1096755
- Molecule type: Small molecule
- Molecular weight: 548.6
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.8
- LogP: 5.42
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6900; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6cccc(C(=O)O)c6)o5)c(=O)n42)c2ccccc2CC3)c1
- Properties:
- ChEMBL ID: CHEMBL1095310
- Molecule type: Small molecule
- Molecular weight: 560.63
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.03
- LogP: 5.29
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AbsAC35
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Viability counterscreen of potential LMP-1 inhibitors in HepG2 cell line Measured in Cell-Based System Using Plate Reader - 2122-07_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory)
- Assay cell type: HepG2
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(C)=CCN(C(=O)C#Cc1ccccc1)[C@H](CO)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2360967
- Molecule type: Small molecule
- Molecular weight: 333.43
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.67

## 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 AbsAC35; relation =; value 20.27; units uM; comment active

## Query Molecule B
- Canonical SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL2356733
- Molecule type: Small molecule
- Molecular weight: 630.83
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.37
- LogP: 6.62
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human H1R expressed in CHO cells assessed as shift in histamine-mediated calcium response at 1 uM using Fluo-4AM as a substrate incubated for 1 hrs by calcium mobilization assay based fluorometric analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5208169
- Molecular weight: 1155.19
- Heavy atoms: 83
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 238.1
- LogP: 5.62
- Rotatable bonds: 29
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.02

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)n2c1C=C1C=CC(/C=C/c3ccc(OCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CCN4CCC(Oc5ccccc5Cc5ccccc5)CC4)C(C)C)C(N)=O)cc3)=[N+]1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL5187345
- Molecular weight: 1216.21
- Heavy atoms: 88
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 310.65
- LogP: 3.06
- Rotatable bonds: 32
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 72 hrs BY SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC/C=C/c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
- Properties:
- ChEMBL ID: CHEMBL2071292
- Preferred name: AVERYTHRIN
- Molecule type: Small molecule
- Molecular weight: 354.36
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.06
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29690; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: CCCCC[C@H](OC)c1c(O)cc2c(c1O)C(=O)c1c(cc(O)c(Cl)c1O)C2=O
- Properties:
- ChEMBL ID: CHEMBL2071280
- Molecule type: Small molecule
- Molecular weight: 420.85
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 124.29
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against beta-lactamase expressing Leishmania amazonensis amastigotes overnight infected in CD1 mouse macrophages incubated for 72 hrs by nitrocefin dye based assay
- Assay organism: Leishmania amazonensis
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1cc(NC(=N)c2ncccn2)ccc1-c1ccc(-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL3793849
- Molecule type: Small molecule
- Molecular weight: 398.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.03
- LogP: 5.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 650; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)O.N=C(Nc1ccc(-c2ccc(-c3ccccc3)o2)c(OC2CCCC2)c1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL3794259
- Molecule type: Small molecule
- Molecular weight: 519.62
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.51
- LogP: 6.27
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.85