jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT in rat brain
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL21859
- Molecule type: Small molecule
- Molecular weight: 401.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21.3; units nM; pChEMBL 7.67

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL428704
- Molecule type: Small molecule
- Molecular weight: 429.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.87
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory effect in isolated tissues of guinea pig ileum(GPI).
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL121211
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.58; units nM; pChEMBL 8.59
- type IC50; relation =; value 0.08; units nM; pChEMBL 10.1

## Query Molecule B
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1C
- Properties:
- ChEMBL ID: CHEMBL333410
- Molecule type: Small molecule
- Molecular weight: 366.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 9.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha
- Assay organism: Mus musculus
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL363018
- Molecule type: Small molecule
- Molecular weight: 547.65
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 7.71
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1461; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CC(C)(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL362759
- Molecule type: Small molecule
- Molecular weight: 589.73
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 8.7
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus subtype 1b expressing NS3 D168I mutant infected in HuH7 cells after 48 hrs by by luciferase reporter assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL218394
- Preferred name: BOCEPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 519.69
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 150.7
- LogP: 1.71
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 279; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL297884
- Preferred name: CILUPREVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 774.94
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 181.31
- LogP: 6.05
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human adrenergic alpha2B receptor expressed in HEK293 cells coexpressing Gqi5 protein up to 83 uM by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Alpha-2B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1=N[C@]23CCCN2C(=O)c2cc(Br)c(-c4ccccc4)n2[C@@H]3N1
- Properties:
- ChEMBL ID: CHEMBL476428
- Molecule type: Small molecule
- Molecular weight: 386.25
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.65
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## 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: NC1=N[C@]23CCCN2C(=O)c2cccn2[C@@H]3N1
- Properties:
- ChEMBL ID: CHEMBL500599
- Molecule type: Small molecule
- Molecular weight: 231.26
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.65
- LogP: -0.15
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Upregulation of utrophin transcription in mouse H2K cells after 48 hrs by luciferase reporter assay
- Assay organism: Mus musculus
- Assay cell type: H2K
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)Nc1ccc2cn(-c3ccc(Cl)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL1807918
- Molecule type: Small molecule
- Molecular weight: 313.79
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1730; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc(-n2nc3ccc(N)cc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1807847
- Molecule type: Small molecule
- Molecular weight: 281.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.97
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kdelta in antiIgM/CD40L-induced human B cells assessed as reduction in cell viability preincubated for 30 mins followed by antiIgM/CD40L addition and measured after 72 hrs by [3H]-thymidine incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: B cell
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cncc(F)c1
- Properties:
- ChEMBL ID: CHEMBL4754382
- Molecule type: Unknown
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 118.33
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.5; units nM; pChEMBL 8.19

## Query Molecule B
- Canonical SMILES: C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4761860
- Molecule type: Unknown
- Molecular weight: 374.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.81
- LogP: 2.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to dopamine 4 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2413154
- Molecule type: Small molecule
- Molecular weight: 373.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.6
- LogP: 0.55
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL2413153
- Molecule type: Small molecule
- Molecular weight: 405.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.6
- LogP: 0.89
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BuChE (unknown origin) pre-incubated for 20 mins before S-Butyrylthiocholine iodide substrate addition by Ellman reagent based spectrophotometry
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(C)C(=O)Oc1cccc(NC(=O)CCCCC2CCSS2)c1
- Properties:
- ChEMBL ID: CHEMBL4174650
- Molecule type: Small molecule
- Molecular weight: 382.55
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.64
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 356; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: CCN(C)C(=O)Oc1cccc(CCNC(=O)c2cc(=O)c3ccccc3o2)c1
- Properties:
- ChEMBL ID: CHEMBL4173608
- Molecule type: Small molecule
- Molecular weight: 394.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.85
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL-60 cells assessed as reduction in cell viability incubated for 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CSC(O)C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4752151
- Molecule type: Unknown
- Molecular weight: 226.25
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 1.01
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1380; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: O=C1CC(NCc2ccco2)C(=O)NN1
- Properties:
- ChEMBL ID: CHEMBL4753950
- Molecule type: Unknown
- Molecular weight: 209.21
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.37
- LogP: -0.71
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of neurite outgrowth in rat PC12 cells at 0.26 ug/ml incubated for 24 hrs by microscopic analysis
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[C@@]12C[C@@H]3OC(=O)C[C@]3(C(=O)O1)[C@@]21[C@H](OC(=O)c2ccc(Br)cc2)OC(=O)[C@@H]1OC(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4640663
- Molecule type: Unknown
- Molecular weight: 692.31
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 131.5
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.33

## 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(=O)O[C@@H]1OC(=O)[C@H](OC(C)=O)[C@]12[C@@]13CC(=O)O[C@H]1C[C@]2(C(C)(C)C)OC3=O
- Properties:
- ChEMBL ID: CHEMBL4647062
- Molecule type: Unknown
- Molecular weight: 410.38
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 131.5
- LogP: 0.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
- Assay organism: Homo sapiens
- Assay cell type: L929
- Target name: Potassium voltage-gated channel subfamily A member 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3OC(C)(C)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL231203
- Molecule type: Small molecule
- Molecular weight: 510.61
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.96
- LogP: 4.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CC1(C)Oc2ccc(C(=O)NCCc3ccccc3)cc2[C@@H](NS(=O)(=O)c2ccccc2OC(F)(F)F)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL228493
- Molecule type: Small molecule
- Molecular weight: 564.58
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.96
- LogP: 4.11
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DLD1 cells preincubated for 4 hrs followed by incubation in compound free media for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1093406
- Molecule type: Small molecule
- Molecular weight: 458.51
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 5.51
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9700; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: COc1ccccc1/C=C/C(=O)c1cccc(C(=O)/C=C/c2ccccc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL4246378
- Molecule type: Small molecule
- Molecular weight: 398.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 5.5
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse MAC13 cells assessed as reduction in cell viability after 3 days by MTT assay
- Assay organism: Mus musculus
- Assay cell type: MAC13
- Target name: MAC13
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)CN1C(=O)C=C(Cl)C1(O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3818718
- Molecule type: Small molecule
- Molecular weight: 300.19
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 3.11
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 526; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL39263
- Molecule type: Small molecule
- Molecular weight: 408.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 77.56
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa MTCC 2453 at 300 ug/ml by cup-plate method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\S/C(=N/c3ccccc3[N+](=O)[O-])NC2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2236191
- Molecule type: Small molecule
- Molecular weight: 371.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.06
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1N/C(=N\c2ccccc2[N+](=O)[O-])S/C1=C\c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2236188
- Molecule type: Small molecule
- Molecular weight: 341.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.83
- LogP: 3.19
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0