jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Caspase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(F)cc2F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
- Properties:
- ChEMBL ID: CHEMBL382121
- Molecule type: Small molecule
- Molecular weight: 578.53
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 146.63
- LogP: 2.52
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## 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: COc1ccc(NC(=O)OC[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)N[C@H]3CC(=O)OC3O)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL207117
- Molecule type: Small molecule
- Molecular weight: 572.57
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 155.86
- LogP: 2.25
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SMMC7721 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: SMMC-7721
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL1835433
- Molecule type: Small molecule
- Molecular weight: 426.73
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 8.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.45

## 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)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL1835432
- Molecule type: Small molecule
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 6.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mitochondrial respiration in Sprague-Dawley rat liver
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1
- Properties:
- ChEMBL ID: CHEMBL281475
- Preferred name: REL-SQUAMOCIN-G
- Molecule type: Small molecule
- Molecular weight: 622.93
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.45
- LogP: 7.86
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.5; units nM; pChEMBL 8.02

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
- Properties:
- ChEMBL ID: CHEMBL429023
- Preferred name: ROTENONE
- Molecule type: Small molecule
- Molecular weight: 394.42
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COCC(O)COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL278669
- Molecule type: Small molecule
- Molecular weight: 398.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 3.87
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CC(=O)c1cc(OCc2cccc(C(F)(F)F)c2)ccc1OCCCO
- Properties:
- ChEMBL ID: CHEMBL18500
- Molecule type: Small molecule
- Molecular weight: 368.35
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 4.25
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by inverted microscopy
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL166
- Preferred name: MELARSOPROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 398.35
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 122.97
- LogP: 0.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18300; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: NCCCNCCCNCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2179005
- Molecule type: Small molecule
- Molecular weight: 614.67
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 142.78
- LogP: 4.21
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK5 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CCCCC2)CC3)=C1c1cn2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL5178166
- Molecular weight: 512.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.95
- LogP: 3.42
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
- Properties:
- ChEMBL ID: CHEMBL133342
- Preferred name: (S)-ROSCOVITINE
- Molecule type: Small molecule
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Enterobacter cloacae Beta-lactamase AmpC
- Assay organism: Enterobacter cloacae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL404
- Preferred name: TAZOBACTAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 122.46
- LogP: -1.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1760; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL403
- Preferred name: SULBACTAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 233.24
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.75
- LogP: -0.79
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 4 days by propidium iodide assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc2c(cn1)C(=O)C(N)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL1080354
- Preferred name: MANSOURAMYCIN C
- Molecule type: Small molecule
- Molecular weight: 232.19
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.35
- LogP: 0.09
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 114; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: CNC1=CC(=O)c2cc(C)ncc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1079852
- Molecule type: Small molecule
- Molecular weight: 202.21
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 0.87
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Neuronal acetylcholine receptor; alpha2/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
- Properties:
- ChEMBL ID: CHEMBL205330
- Molecule type: Small molecule
- Molecular weight: 248.28
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.33
- LogP: 0.27
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.72

## 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 Ki; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL497939
- Preferred name: CYTISINICLINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 190.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 34.03
- LogP: 0.55
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.97
## 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 maximum electroshock at 30 mg/kg, po measured after 0.5 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)[C@@H]2CCCCN2[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1944662
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 1.24
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.76

## 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=C1NC(=O)[C@H](c2ccccc2)N2CCCC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1947009
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 1.24
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: A673
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C
- Properties:
- ChEMBL ID: CHEMBL3335793
- Preferred name: AZD3965
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 515.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 122.45
- LogP: 2.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.55

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C/C=C(\C)CCCOC1CCOP(=O)(NCCCl)N1CCCl
- Properties:
- ChEMBL ID: CHEMBL3394336
- Molecule type: Small molecule
- Molecular weight: 631.71
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.8
- LogP: 10.49
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as cell growth inhibition measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## 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 = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@]2(OC(=O)CCCC)C=C3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]3(C)[C@H](C[C@]1(C)[C@H]3[C@@H](OC(=O)CCCC)C(=O)OC)O2
- Properties:
- ChEMBL ID: CHEMBL4454084
- Molecule type: Unknown
- Molecular weight: 750.88
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 153.87
- LogP: 7.17
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 6 mins by spectrophotometric method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: Cc1nc(C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3343885
- Molecule type: Small molecule
- Molecular weight: 505.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.7
- LogP: 6.85
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93.6; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL95
- Preferred name: TACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Covalent binding affinity to recombinant human acid ceramidase assessed as N-terminal CTSIVAEDK peptide adduct formation at 10:1 molar ratio of compound to protein after 1 hr by trypsin digestion-based UPLC-MS analysis
- Assay organism: Homo sapiens
- Target name: Acid ceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc2ccccc2n1C(=O)NCCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4094489
- Molecule type: Small molecule
- Molecular weight: 323.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.15
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.7

## 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: O=C(NCCCCc1ccccc1)n1cnc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4100744
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKOV3 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
- Properties:
- ChEMBL ID: CHEMBL3545252
- Preferred name: DOCETAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 861.94
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 318.95
- LogP: 0.79
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.4; units nM; pChEMBL 8.47

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)F)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL504290
- Molecule type: Small molecule
- Molecular weight: 843.87
- Heavy atoms: 60
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 224.45
- LogP: 3.5
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 10.7