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: Potentiation of fosfomycin-induced antibacterial activity against wild type Pseudomonas aeruginosa PAO1 measured after 18 hrs by CLSI protocol based microbroth dilution method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)CCCCCCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C)C(=O)N[C@@H](CCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4763610
- Molecule type: Unknown
- Molecular weight: 957.21
- Heavy atoms: 68
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 304.36
- LogP: 0.75
- Rotatable bonds: 30
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.05

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

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

## Query Molecule B
- Canonical SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(N)=O)cn1c23
- Properties:
- ChEMBL ID: CHEMBL4787029
- Molecule type: Unknown
- Molecular weight: 757.95
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 220.14
- LogP: 1.63
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CYP2C8 by fluorescence microplate reader assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nc2cc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(CCN3CCOCC3)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
- Properties:
- ChEMBL ID: CHEMBL5402764
- Molecular weight: 757.33
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.57
- LogP: 7.3
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
- Properties:
- ChEMBL ID: CHEMBL5400376
- Molecular weight: 746.3
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.56
- LogP: 7.66
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
- Assay organism: Bos taurus
- Target name: Nitric oxide synthase 3
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cccc2cn[nH]c12
- Properties:
- ChEMBL ID: CHEMBL247378
- Preferred name: 7-NITROINDAZOLE
- Molecule type: Small molecule
- Molecular weight: 163.14
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.82
- LogP: 1.47
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41000; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: CC1=CC2=NCC(C(=O)c3ccc4cc(C)ccc4c3)CN2C(C)=C1.[O-][Cl+3]([O-])([O-])O
- Properties:
- ChEMBL ID: CHEMBL563369
- Molecule type: Small molecule
- Molecular weight: 430.89
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 122.08
- LogP: 0.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX-2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL154
- Preferred name: NAPROXEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 230.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.88

## 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 10070; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL334014
- Molecule type: Small molecule
- Molecular weight: 203.17
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.62
- LogP: -0.54
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.56

## 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: CCCCOc1cccc(C(=O)Nc2ccc(N3CCN(CC)CC3)c(Cl)c2)c1
- Properties:
- ChEMBL ID: CHEMBL270580
- Molecule type: Small molecule
- Molecular weight: 415.97
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.91
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in CF1 mouse at 100 mg/kg, ip after 30 mins by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC2=CC(=O)CC(C)C2)no1
- Properties:
- ChEMBL ID: CHEMBL1958081
- Molecule type: Small molecule
- Molecular weight: 206.24
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.13
- LogP: 2.28
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.81

## 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: Cc1cc(NC2=CC(=O)CC(C)(C)C2)no1
- Properties:
- ChEMBL ID: CHEMBL1958082
- Molecule type: Small molecule
- Molecular weight: 220.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.13
- LogP: 2.67
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.62

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 48 hrs by sulforhodamine B 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: N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1/s/c(=C\c2ccccc2O)c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1929471
- Molecule type: Small molecule
- Molecular weight: 473.94
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.12
- LogP: 3.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## 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 IC50; relation =; value 7890; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C\c3ccccc3)c(=O)n2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1929337
- Molecule type: Small molecule
- Molecular weight: 437.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.89
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Venezuelan equine encephalitis virus TrD infected in Vero 76 cells assessed as reduction in virus-induced cytopathic effect after 2 days by Celltiter-Glo reagent based assay
- Assay organism: Venezuelan equine encephalitis virus
- Assay cell type: Vero 76
- Target name: Venezuelan equine encephalitis virus
- Target type: ORGANISM
- Target organism: Venezuelan equine encephalitis virus

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2/N=C2\CN(C)CCN2C)cc1
- Properties:
- ChEMBL ID: CHEMBL3183844
- Molecule type: Small molecule
- Molecular weight: 397.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.31
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.62

## 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 EC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CN1CCN(C)/C(=N/c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL3186763
- Molecule type: Small molecule
- Molecular weight: 367.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.08
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of HASPIN
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase haspin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1800285
- Preferred name: MSD-M1PAM
- Molecule type: Small molecule
- Molecular weight: 388.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.7
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1800685
- Preferred name: PPTN
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SKHEP1 cells assessed as reduction in cell viability incubated for 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: SK-HEP1
- Target name: SK-HEP1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12
- Properties:
- ChEMBL ID: CHEMBL4537640
- Molecule type: Unknown
- Molecular weight: 351.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.71
- LogP: 3.39
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(c1ccc(N2CCOCC2)cc1)c1ccnc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5427401
- Molecular weight: 520.6
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.29
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8930; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1-c1nc2c(C(N)=O)cccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5437375
- Molecular weight: 517.6
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 130.64
- LogP: 5.13
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U87 cells assessed as reduction in cell viability incubated for 24 hrs by resazurin assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC2=CC(=O)c3cccc(O)c3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3604102
- Molecule type: Small molecule
- Molecular weight: 296.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 2.74
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.94

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12570; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: O=C1C=C(Sc2ccc(F)cc2)C(=O)c2c(O)cccc21
- Properties:
- ChEMBL ID: CHEMBL5412369
- Molecular weight: 300.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.37
- LogP: 3.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticancer activity against human MCF7 cells assessed as inhibition of cell growth at 1 to 100 uM incubated for 24 to 48 hrs by CVDK-8 method
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc2c(c1)c(C(c1ccc(F)cc1)c1cn(CC)c3ccc(/C(CC)=C(\c4ccccc4)c4ccc(OCCN(C)C)cc4)cc13)cn2CC
- Properties:
- ChEMBL ID: CHEMBL5406897
- Molecular weight: 983.33
- Heavy atoms: 74
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.8
- LogP: 15.57
- Rotatable bonds: 21
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.07

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

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

## Query Molecule B
- Canonical SMILES: CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc2c(c1)c(C(c1ccc([N+](=O)[O-])cc1)c1cn(CC)c3ccc(/C(CC)=C(\c4ccccc4)c4ccc(OCCN(C)C)cc4)cc13)cn2CC
- Properties:
- ChEMBL ID: CHEMBL5423811
- Molecular weight: 1010.34
- Heavy atoms: 76
- Hydrogen bond acceptors: 6
- TPSA: 77.94
- LogP: 15.34
- Rotatable bonds: 22
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells incubated for 3 to 5 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC=C(c2nc(NC3CCN(C(C)C)CC3)c3cc(OC)c(OC)cc3n2)C1
- Properties:
- ChEMBL ID: CHEMBL5639955
- Molecular weight: 465.6
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.82
- LogP: 3.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13390; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CC=C(c2nc(NC3CCN(C(C)C)CC3)c3cc(OC)c(OC)cc3n2)C1
- Properties:
- ChEMBL ID: CHEMBL5646840
- Molecular weight: 451.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.82
- LogP: 3.34
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against pre-established 36 hrs old bacterial biofilms of Staphylococcus aureus NCTC 8530 incubated for 4 hrs by Antibiofilm activity against pre-established 36 hrs old bacterial biofilms of Escherichia coli MG1655 incubated for 4 hrs by LIVE/DEAD BacLight staining based confocal microscopy
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4100899
- Molecule type: Small molecule
- Molecular weight: 2735.34
- Heavy atoms: 191
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 38
- TPSA: 1153.27
- LogP: -10.77
- Rotatable bonds: 48
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

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

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

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](C)N)CSSC[C@H](C(=O)O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4090720
- Molecule type: Small molecule
- Molecular weight: 2735.34
- Heavy atoms: 191
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 38
- TPSA: 1153.27
- LogP: -10.77
- Rotatable bonds: 48
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1