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: Anti-diabesity activity against high fat diet-induced DIO C57BL/6 mouse model assessed as reduction in fat mass accumulation at 25 nmol/kg, sc administered for 2 weeks and measured on day 15 by NMR analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4084119
- Preferred name: LIRAGLUTIDE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 3751.26
- Heavy atoms: 266
- Hydrogen bond donors: 54
- Hydrogen bond acceptors: 49
- TPSA: 1513.76
- LogP: -10.16
- Rotatable bonds: 130
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

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

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

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4440419
- Molecule type: Unknown
- Molecular weight: 1849.17
- Heavy atoms: 130
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 22
- TPSA: 601.89
- LogP: 3.57
- Rotatable bonds: 72
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition against membrane bound monkey aminopeptidase P
- Assay organism: Cercopithecidae
- Target name: Xaa-Pro aminopeptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](N)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL81423
- Molecule type: Small molecule
- Molecular weight: 328.41
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 138.75
- LogP: -1.3
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCC1S)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL79083
- Molecule type: Small molecule
- Molecular weight: 313.42
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.5
- LogP: 0.07
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human androgen receptor Q592D mutant expressed in human PC3 cells assessed as inhibition of transcription activity after 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1ncn(-c2csc(N3CCOCC3)n2)c1Br
- Properties:
- ChEMBL ID: CHEMBL3323483
- Molecule type: Small molecule
- Molecular weight: 394.09
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.18
- LogP: 2.69
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: c1ccc(-c2csc(N3CCOCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1623389
- Molecule type: Small molecule
- Molecular weight: 246.33
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 25.36
- LogP: 2.65
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HHV6
- Assay organism: Human betaherpesvirus 6
- Target name: Human betaherpesvirus 6
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 6

## Reference Molecule A
- Canonical SMILES: Cc1nc(N(C)Cc2ccccc2)nc(-n2ccnc2C(C)C)c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL385156
- Molecule type: Small molecule
- Molecular weight: 366.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.98
- LogP: 3.64
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## 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: Cc1nc(N(C)Cc2ccccc2)nc(-n2ccnc2-c2ccccc2)c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL379955
- Molecule type: Small molecule
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 89.98
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BT474 cells after 4 days by MTS/cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: BT-474
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)O)O2)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL3326875
- Molecule type: Small molecule
- Molecular weight: 519.64
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.69
- LogP: 3.48
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.8; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@](O)(CCl)C[C@@H](CC(=O)O)O2)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL3325463
- Molecule type: Small molecule
- Molecular weight: 556.1
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 131.39
- LogP: 3.68
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Leishmania major NMT using GCGGSKVKPQPPQA[K-Biotin as peptide substrate incubated for 30 mins by scintillation luminescence counter analysis
- Assay organism: Leishmania major
- Target name: Glycylpeptide N-tetradecanoyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3358114
- Molecule type: Small molecule
- Molecular weight: 523.48
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.44
- LogP: 5.43
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3358111
- Molecule type: Small molecule
- Molecular weight: 487.5
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.44
- LogP: 4.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human DLD-1 cells assessed as increase in PARP cleavage at 5 to 7.5 uM by Western blot analysis
- 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: CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)N
- Properties:
- ChEMBL ID: CHEMBL1835439
- Molecule type: Small molecule
- Molecular weight: 285.52
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.25
- LogP: 5.18
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.41

## 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: CCCCCCCCCCCCCC[C@H](O)[C@@H](N)Cc1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4754628
- Molecule type: Unknown
- Molecular weight: 377.61
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.48
- LogP: 6.02
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full-length C-terminal His6-tagged Escherichia coli DNA gyrase AB supercoiling activity using relaxed DNA as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by size exclusion HPLC analysis
- Assay organism: Escherichia coli
- Target name: DNA gyrase
- Target type: PROTEIN COMPLEX
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2ccc(=O)n(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL4640061
- Molecule type: Unknown
- Molecular weight: 329.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.26
- LogP: 2.96
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.94

## 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 IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL4643875
- Molecule type: Unknown
- Molecular weight: 373.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.56
- LogP: 2.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus sp. at 0.5 to 8 ug after 18 hrs by agar disc diffusion method
- Assay organism: Bacillus sp.
- Target name: Bacillus sp.
- Target type: ORGANISM
- Target organism: Bacillus sp.

## Reference Molecule A
- Canonical SMILES: C[C@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]13COC(=O)C1=CC=C[C@H]32
- Properties:
- ChEMBL ID: CHEMBL4168251
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.74
- LogP: 3.34
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## 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@@H]1[C@H]2C[C@@]34COC(=O)[C@H]3C[C@H]3O[C@H]3[C@H]4[C@@]13C[C@H](c1ccoc1)O[C@H]3O2
- Properties:
- ChEMBL ID: CHEMBL4174625
- Molecule type: Small molecule
- Molecular weight: 358.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.43
- LogP: 2.44
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation spectrometry analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL559612
- Preferred name: CP-55940
- Molecule type: Small molecule
- Molecular weight: 376.58
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.66
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4450922
- Molecule type: Unknown
- Molecular weight: 342.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 58.93
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Y Tc2 amastigotes infected in human U2OS cells at 1.56 uM after 72 hrs by Draq5 staining based HCS analysis
- Assay organism: Trypanosoma cruzi
- Assay cell type: U2OS
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## 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: CCCCCCCCc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4172913
- Molecule type: Small molecule
- Molecular weight: 371.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.74
- LogP: 4.85
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anxiolytic-like activity in Albino Swiss CD-1 mouse assessed as increase in number of punished crossings at 5 to 10 mg/kg, ip administered for 30 mins prior to test measured for 1 min by four-plate test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCCN2CCN(c3ccccc3)CC2)ccc1Cl.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4212812
- Molecule type: Small molecule
- Molecular weight: 417.81
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.61

## 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: COc1ccccc1N1CCN(CCCOc2ccc(C)cc2C)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL4209888
- Molecule type: Small molecule
- Molecular weight: 390.96
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 4.32
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen of adult male Spragueo?=Dawley rats
- Assay organism: Rattus norvegicus
- Assay tissue: Caudate-putamen
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CCC1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
- Properties:
- ChEMBL ID: CHEMBL361756
- Molecule type: Small molecule
- Molecular weight: 443.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 244; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL426425
- Molecule type: Small molecule
- Molecular weight: 439.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: in vitro inhibition of human gel-filtered platelets
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL141185
- Molecule type: Small molecule
- Molecular weight: 375.43
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 128
- LogP: -1.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 630; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: C#C[C@H](CC(=O)O)NC(=O)CN1CCc2cc(Cl)c(N3CCNCC3)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL341938
- Molecule type: Small molecule
- Molecular weight: 418.88
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.98
- LogP: 0.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells
- 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(CCCCCCCCc1ccccc1)CC(C)C[C@]1(C)C[C@](C)(CC(=O)O)OO1
- Properties:
- ChEMBL ID: CHEMBL484032
- Preferred name: EPIPLAKINIC ACID H
- Molecule type: Small molecule
- Molecular weight: 432.65
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 7.36
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CC(CCCCCCCCc1ccccc1)CC(C)C[C@@]1(C)C[C@](C)(CC(=O)O)OO1
- Properties:
- ChEMBL ID: CHEMBL520155
- Preferred name: EPIPLAKINIC ACID G
- Molecule type: Small molecule
- Molecular weight: 432.65
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 7.36
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.8