jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP1A2
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3)C2)n1C
- Properties:
- ChEMBL ID: CHEMBL1079481
- Molecule type: Small molecule
- Molecular weight: 463.53
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.98
- LogP: 4.55
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(S(F)(F)(F)(F)F)cc3)C2)n1C
- Properties:
- ChEMBL ID: CHEMBL1210552
- Molecule type: Small molecule
- Molecular weight: 521.58
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.98
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PAXF 546L cells by propidium iodide staining
- Assay organism: Homo sapiens
- Assay cell type: PAXF 546L
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCC/C=C\CCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1834208
- Preferred name: HYDRAZIDOMYCIN B
- Molecule type: Small molecule
- Molecular weight: 478.76
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 8.01
- Rotatable bonds: 23
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10800; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1834207
- Preferred name: HYDRAZIDOMYCIN A
- Molecule type: Small molecule
- Molecular weight: 452.72
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 7.46
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: FLIPR Assay: In vitro assays were performed in a recombinant cell line expressing cDNA encoding the alpha subunit (Nav1.7, SCN9a, PN1, NE) of human Nav1.7 (Accession No. NM_002977). The cell line was provided by investigators at Yale University (Cummins et al, J. Neurosci. 18(23): 9607-9619 (1998)). For dominant selection of the Nav1.7-expressing clones, the expression plasmid co-expressed the neomycin resistance gene. The cell line was constructed in the human embryonic kidney cell line, HEK293, under the influence of the CMV major late promoter, and stable clones were selected using limiting dilution cloning and antibiotic selection using the neomycin analogue, G418. Recombinant beta and gamma subunits were not introduced into this cell line. Additional cell lines expressing recombinant Nav1.7 cloned from other species can also be used, alone or in combination with various beta subunits, gamma subunits or chaperones
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Oc2ccc(-c3cccc(C(=O)[C@H](O)CO)n3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5839280
- Molecular weight: 360.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.44
- LogP: 2.95
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 149; units nM; pChEMBL 6.83; comment 504261

## Query Molecule B
- Canonical SMILES: N#Cc1cc(Oc2ccc(-c3cccc(C(=O)[C@H](O)CO)n3)cc2)ccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5792191
- Molecular weight: 428.37
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.44
- LogP: 3.97
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat hepatoma cells
- Assay organism: Homo sapiens
- Assay cell type: RH7777
- Target name: Lysophosphatidic acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL361501
- Molecule type: Small molecule
- Molecular weight: 474.97
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.66
- LogP: 6.32
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 425; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CC/C=C/CCCCCCCCCCOP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL188591
- Molecule type: Small molecule
- Molecular weight: 292.36
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.76
- LogP: 4.57
- Rotatable bonds: 13
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Aspergillus niger beta-glucosidase in acetate buffer at pH 5.5
- Assay organism: Aspergillus niger
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)/C(=C\c1ccc(O)cc1)N[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL438384
- Molecule type: Small molecule
- Molecular weight: 340.33
- Heavy atoms: 24
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 162.51
- LogP: -2.22
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1510; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: OCC(Nc1ccc(O)cc1)N[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL260078
- Molecule type: Small molecule
- Molecular weight: 329.35
- Heavy atoms: 23
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 157.47
- LogP: -2.91
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dog NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
- Assay organism: Canis lupus familiaris
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL2325014
- Preferred name: PF-05089771
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 500.36
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.99
- LogP: 5.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL2324776
- Preferred name: PF-05186462
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 531.9
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.96
- LogP: 5.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against methicillin-resistant Staphylococcus aureus ATCC 33591 after 22 hrs by CLSI protocol based microbroth dilution assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCC1=C(C)C(=O)C(=O)c2c1[nH]c1ccccc21
- Properties:
- ChEMBL ID: CHEMBL4740609
- Molecule type: Unknown
- Molecular weight: 309.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.93
- LogP: 5.07
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.6

## 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: COc1cccc(C(=O)NC(N)=O)c1O
- Properties:
- ChEMBL ID: CHEMBL4786006
- Molecule type: Unknown
- Molecular weight: 210.19
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.65
- LogP: 0.21
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for estrogen receptor beta
- Assay organism: Homo sapiens
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2137046
- Molecule type: Small molecule
- Molecular weight: 387.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: Oc1ccc(C2CCc3cc(O)ccc3N2c2ccc(OCCN3CCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL56390
- Molecule type: Small molecule
- Molecular weight: 430.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 56.17
- LogP: 5.4
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) assessed as cell viability by cell-based MTS assay
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL660
- Preferred name: AMANTADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 151.25
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.91
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 24 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: CO[C@H]1C=C2[C@@H](CC[C@H](O)[C@]2(C)CO)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@@H](O)C=C(C)C)CC[C@@]3(C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL1078437
- Preferred name: BALSAMINOL B
- Molecule type: Small molecule
- Molecular weight: 488.75
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 5.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55300; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)[C@]4(C)CO)[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1078436
- Preferred name: BALSAMINOL A
- Molecule type: Small molecule
- Molecular weight: 474.73
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 5.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of Escherichia coli IspF assessed as residual enzyme activity at 100 uM pre-incubated for 30 mins by HPLC based cAMP formation assay
- Assay organism: Escherichia coli
- Target name: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: C[C@](O)(CO)[C@H](O)COP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3220834
- Molecule type: Small molecule
- Molecular weight: 519.34
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 264.35
- LogP: -3.09
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- 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: C[C@](O)(CO)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1231708
- Molecule type: Small molecule
- Molecular weight: 521.31
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 273.58
- LogP: -3.2
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.13

## 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: Protection against IR-induced lethargy in ICR mouse at 5 to 10 mg/kg, ip administered once before and three times after 7 Gy irradiation measured daily for 30 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/CO)ccc1O
- Properties:
- ChEMBL ID: CHEMBL501870
- Preferred name: CONIFERYL ALCOHOL
- Molecule type: Small molecule
- Molecular weight: 180.2
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 1.41
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.74

## 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: COc1cc(/C=C/C=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL242529
- Preferred name: CONIFERYL ALDEHYDE
- Molecule type: Small molecule
- Molecular weight: 178.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 1.61
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity on nociceptin-induced [35S]GTP-gamma-S binding to ORL1 expressed in CHO cells
- 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: O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL201805
- Molecule type: Small molecule
- Molecular weight: 454.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 5.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL202443
- Molecule type: Small molecule
- Molecular weight: 440.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 5.58
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5403268
- Molecular weight: 421.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.04
- LogP: 3.06
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.66

## 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 EC50; relation =; value 2.88; units nM; pChEMBL 8.54
- type EC50; relation =; value 2.87; units nM; pChEMBL 8.54

## Query Molecule B
- Canonical SMILES: COc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)CC2)c1F
- Properties:
- ChEMBL ID: CHEMBL5427695
- Molecular weight: 406.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.05
- LogP: 3.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.79