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: Induction of uterus contraction in hamster at 20 ug
- Assay organism: Cricetinae
- Assay tissue: Uterus
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCC[C@](C)(O)/C=C/[C@H]1COC(=O)[C@@H]1CCCCCCC(=O)OC
- Properties:
- ChEMBL ID: CHEMBL3249159
- Molecule type: Small molecule
- Molecular weight: 368.51
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.18
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.3

## 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: CCCCC[C@@H](O)/C=C/[C@@H](CO)[C@H](CO)CCCCCCC(=O)OC
- Properties:
- ChEMBL ID: CHEMBL3249160
- Molecule type: Small molecule
- Molecular weight: 358.52
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.21
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Sindbis virus by viral CPE assay
- Assay organism: Sindbis virus
- Target name: Sindbis virus
- Target type: ORGANISM
- Target organism: Sindbis virus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(CO[C@H](CO)Cn1cnc2c(=O)[nH]cnc21)OCCCOCCCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2063189
- Molecule type: Small molecule
- Molecular weight: 869.22
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 147.02
- LogP: 12.46
- Rotatable bonds: 46
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.05

## 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: CCCCCCCCCCCCCCCCOCCCOP(=O)(CO[C@H](CO)Cn1cnc2c(=O)[nH]c(N)nc21)OCCCOCCCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2063190
- Molecule type: Small molecule
- Molecular weight: 884.24
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 173.04
- LogP: 12.04
- Rotatable bonds: 46
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at delta opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on DPDPE-induced inhibition of electrically-stimulated contraction at 30 uM
- Assay organism: Mus musculus
- Assay tissue: Vas deferens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL476540
- Molecule type: Small molecule
- Molecular weight: 440.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.86
- LogP: 3.6
- Rotatable bonds: 2
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.63; units nM; pChEMBL 9.2

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL520557
- Molecule type: Small molecule
- Molecular weight: 454.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.86
- LogP: 3.99
- Rotatable bonds: 2
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccco4)oc3C)ccc21
- Properties:
- ChEMBL ID: CHEMBL199855
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.7
- LogP: 5.01
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 745; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(C(C)=O)cc21
- Properties:
- ChEMBL ID: CHEMBL199339
- Molecule type: Small molecule
- Molecular weight: 447.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.63
- LogP: 5.61
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: Y381A Mutant M1 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 1488, 626 ]
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCC(NCCNC(=O)c2cccs2)CC1
- Properties:
- ChEMBL ID: CHEMBL1367424
- Molecule type: Small molecule
- Molecular weight: 325.43
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.67
- LogP: 1.69
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1228; units nM; pChEMBL 5.91; comment Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL1535797
- Molecule type: Small molecule
- Molecular weight: 355.87
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.05
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PTL mRNA expression in human Caco-2 cells at 100 uM incubated for 24 hrs by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1138
- Preferred name: EZETIMIBE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 409.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4847734
- Molecule type: Unknown
- Molecular weight: 474.68
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 7.74
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: pTGI
- Label type: binary
- Binary semantics: activity
- Target name: OVCAR-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(C(=O)Nc3nccs3)sc(=O)c2c1OC
- Properties:
- ChEMBL ID: CHEMBL3127830
- Molecule type: Small molecule
- Molecular weight: 348.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.52
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.78

## 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 pTGI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc(-c2ccccc2)cs1)c1cc2ccccc2c(=O)s1
- Properties:
- ChEMBL ID: CHEMBL3127831
- Molecule type: Small molecule
- Molecular weight: 364.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.06
- LogP: 4.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## 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 inhibition of cell viability after 72 hrs by MTT 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: CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4645668
- Molecule type: Unknown
- Molecular weight: 424.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.25
- LogP: 3.12
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27290; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3125945
- Molecule type: Small molecule
- Molecular weight: 371.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.24
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonists activity was evaluated by release of [Ca2+] release of HEK 293 cells stably transfected with rat-brain P2Y purinoceptor 1 (P2Y1-R)
- Assay cell type: HEK293
- Target name: P2Y purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2364736
- Molecule type: Small molecule
- Molecular weight: 641.2
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 18
- TPSA: 290.45
- LogP: -15.42
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.5; units nM; pChEMBL 8.35

## Query Molecule B
- Canonical SMILES: [BH3-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2373179
- Molecule type: Small molecule
- Molecular weight: 592.95
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 267.39
- LogP: -16.14
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity in human A549 cells
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@]2(O)COc3cc(OC)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL503884
- Molecule type: Small molecule
- Molecular weight: 638.62
- Heavy atoms: 45
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 223.29
- LogP: -1.72
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.16

## 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(C[C@]2(O)COc3cc(OC)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL514575
- Molecule type: Small molecule
- Molecular weight: 492.48
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 164.37
- LogP: -0.57
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as reduction of seed germination at 1000 ppm after 5 to 25 days by pot test
- Assay organism: Digitaria sanguinalis
- Target name: Digitaria sanguinalis
- Target type: ORGANISM
- Target organism: Digitaria sanguinalis

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCc2nn(CNc3ccc(F)c(Cl)c3)c(=S)n2/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2285703
- Molecule type: Small molecule
- Molecular weight: 651.38
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.51
- LogP: 9.27
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.13

## 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: S=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
- Properties:
- ChEMBL ID: CHEMBL2288589
- Molecule type: Small molecule
- Molecular weight: 514.22
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.34
- LogP: 7.28
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human TNKS-2 at 1 uM relative to control
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase tankyrase-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NCCN2CCOCC2)c2nncn2n1
- Properties:
- ChEMBL ID: CHEMBL3238256
- Molecule type: Small molecule
- Molecular weight: 262.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.58
- LogP: 0.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.85

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(CCNc2cccc3cccnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3238271
- Molecule type: Small molecule
- Molecular weight: 278.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 3.9
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in mouse Neuro2a cells transfected DNA (G4C2)29 C9orf 72 ALS/FTD cell model assessed as CAGG RNA foci abundance at 1 ug/ml incubated for 2 days by DAPI staining based immunofluorescence analysis
- Assay organism: Mus musculus
- Assay cell type: N2a
- Target name: N2a
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)Cc1cc2c(c(O)c1C(=O)O)-c1c(c(O)c3oc4c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cccc4c(=O)c3c1O)CC2
- Properties:
- ChEMBL ID: CHEMBL5181687
- Molecular weight: 638.53
- Heavy atoms: 46
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 261.72
- LogP: 0.93
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.11

## 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)Cc1cc2c(c(O)c1C(=O)O)-c1c(c(O)c3oc4c(O[C@@H]5OC(C(=O)O)=C[C@H](O)[C@H]5O)cccc4c(=O)c3c1O)CC2
- Properties:
- ChEMBL ID: CHEMBL5203534
- Molecular weight: 620.52
- Heavy atoms: 45
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 241.49
- LogP: 2.08
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 72 hrs by CellTiterGlo luciferase-based 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: CC(C)(C)C1=NN(c2ccc(Br)cc2)C(c2ccc(Cl)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL3093526
- Molecule type: Small molecule
- Molecular weight: 391.74
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 15.6
- LogP: 6.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: COc1cccc(C2=NN(c3ccc(Cl)cc3)C(c3cccc(Cl)c3)C2)c1
- Properties:
- ChEMBL ID: CHEMBL3093544
- Molecule type: Small molecule
- Molecular weight: 397.31
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.83
- LogP: 6.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN1CCC2(CCC(c3cccs3)(N(C)C)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL4476510
- Molecule type: Unknown
- Molecular weight: 320.55
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.9; units nM; pChEMBL 8.54

## Query Molecule B
- Canonical SMILES: CN(C)C1(C2CCCC2)CCC2(CCN(C(=O)CC3CC3)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL4460776
- Molecule type: Unknown
- Molecular weight: 332.53
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.53