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-inflammatory activity against DSS-induced ulcerative colitis ICR mouse model assessed as decrease of IL-1 beta level in colon at 25 mg/kg, po qd measured after 7 days by ELISA
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2cc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4855351
- Molecule type: Unknown
- Molecular weight: 360.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.49
- LogP: 3.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.58

## 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: Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3916717
- Preferred name: SELONSERTIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 445.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.52
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in total fat mass in DIO mouse at 30 nmol/kg, sc treated every 2 and half day once measured after 21 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=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](CCSC)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](CC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5542605
- Molecular weight: 4330.88
- Heavy atoms: 305
- Hydrogen bond donors: 57
- Hydrogen bond acceptors: 60
- TPSA: 1705.21
- LogP: -10.99
- Rotatable bonds: 156
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.62
- 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: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)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(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)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](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5575146
- Molecular weight: 4827.54
- Heavy atoms: 340
- Hydrogen bond donors: 62
- Hydrogen bond acceptors: 66
- TPSA: 1869.84
- LogP: -15.47
- Rotatable bonds: 166
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Cladosporium cucumerinum at 10 ug after 3 days by MTT assay
- Assay organism: Cladosporium cucumerinum
- Target name: Cladosporium cucumerinum
- Target type: ORGANISM
- Target organism: Cladosporium cucumerinum

## Reference Molecule A
- Canonical SMILES: CC1(C)C=Cc2c(cc(O)c3c(=O)c(-c4ccc(O)cc4O)coc23)O1
- Properties:
- ChEMBL ID: CHEMBL469631
- Molecule type: Small molecule
- Molecular weight: 352.34
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 3.76
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.62

## 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: C=C(C)C(O)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O
- Properties:
- ChEMBL ID: CHEMBL443717
- Molecule type: Small molecule
- Molecular weight: 356.37
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of chymotrypsin-like activity of rabbit 20S proteasome at pH 8 after 15 mins
- Assay organism: Oryctolagus cuniculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL569020
- Molecule type: Small molecule
- Molecular weight: 375.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 5.48
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26200; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)C23CC4CC(C2)CC(C(=O)Nc2ccc(OC)cc2)(C4)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL576277
- Molecule type: Small molecule
- Molecular weight: 434.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 4.87
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plates (384-well) were prepared by adding 250nL of compound to each well. For single shot assay, the final compound concentration was 5 uM. For potency determinations, eleven-point one in three dilution curves were generated with a top concentration of 50 uM. Two exposure images were taken for each well using 405 nm and 488 nm laser excitation. Automated image analysis was performed with a script developed on Acapella High Content Imaging and Analysis Software (PerkinElmer). Output: THP-1 cell count were reported for each well.
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)C2CCCCC2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1
- Properties:
- ChEMBL ID: CHEMBL3431297
- Molecule type: Small molecule
- Molecular weight: 341.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.67
- LogP: 2.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: c1ccc2sc(Nc3nc4ncccc4[nH]3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL3430924
- Molecule type: Small molecule
- Molecular weight: 267.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.49
- LogP: 3.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Enzyme Activity (relative to DMSO controls, average n=2)
- Label type: binary
- Binary semantics: activity
- Assay description: % Enzyme Activity of MMP9 in the Reaction Biology protease panel at 10 µM
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL3920271
- Molecule type: Small molecule
- Molecular weight: 512.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.74
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## 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 % Enzyme Activity (relative to DMSO controls, average n=2); relation =; value 97.65; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL2207559
- Molecule type: Small molecule
- Molecular weight: 407.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.7
- LogP: 1.72
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human dopamine D1 receptor expressed in CHOK1 cells assessed as assessed as increase in beta-arrestin-2 recruitment after 60 mins by luminescence assay
- Assay organism: Homo sapiens
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL588
- Preferred name: FENOLDOPAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.76
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 2.73
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 31.7; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
- Properties:
- ChEMBL ID: CHEMBL1196161
- Molecule type: Small molecule
- Molecular weight: 343.85
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 4.24
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to biotinylated BRD7 (unknown origin) expressed in Escherichia coli at 0.2 to 1 uM by Biolayer Interferometric analysis
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3739699
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.85
- LogP: 4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- 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: CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3769590
- Molecule type: Small molecule
- Molecular weight: 323.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using PMA/Ionomycin as an inducer - 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578]
- Assay organism: Homo sapiens
- Target name: Nucleotide-binding oligomerization domain-containing protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nc2c1c(=O)n(C)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL1331314
- Molecule type: Small molecule
- Molecular weight: 448.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.81
- LogP: 1.91
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17830; units nM; pChEMBL 4.75; comment Active

## Query Molecule B
- Canonical SMILES: CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL1444568
- Molecule type: Small molecule
- Molecular weight: 444.97
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.3
- LogP: 2.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Immunosuppressive activity in BALB/c mouse T cells assessed as inhibition of anti-CD3/anti-CD28-stimulated cell proliferation after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: T-cell
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(C)cc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1652247
- Molecule type: Small molecule
- Molecular weight: 460.44
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.27
- LogP: 4.25
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31070; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(Cl)cccc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1652258
- Molecule type: Small molecule
- Molecular weight: 480.86
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.27
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of NGF secretion in LM cells at 50 uM after 24 hrs
- Assay organism: Mus musculus
- Assay cell type: LM
- Target name: LM
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL209331
- Molecule type: Small molecule
- Molecular weight: 483.61
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 190.55
- LogP: 0.19
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.13

## 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: CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL265252
- Preferred name: FELLUTAMIDE B
- Molecule type: Small molecule
- Molecular weight: 555.72
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 210.78
- LogP: 0.72
- Rotatable bonds: 23
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse GAT4 expressed in HEK cells assessed as inhibition of [3H]-GABA uptake after 25 mins by liquid scintillation counting analysis
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)C1CCCNC1
- Properties:
- ChEMBL ID: CHEMBL277498
- Preferred name: NIPECOTIC ACID
- Molecule type: Small molecule
- Molecular weight: 129.16
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 0.07
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16218.1; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: O=C(O)C1CCCN(CCO/C=C/c2ccccc2Cc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL2387666
- Molecule type: Small molecule
- Molecular weight: 365.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 4.06
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)CCN1CC[C@@](O)(c3ccc(Cl)cc3)C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL2335739
- Molecule type: Small molecule
- Molecular weight: 343.85
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 3.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3340; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(OC(F)(F)F)cc3)CCN1CC2
- Properties:
- ChEMBL ID: CHEMBL2335736
- Molecule type: Small molecule
- Molecular weight: 409.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against intraerythrocytic stage of Plasmodium falciparum NF54 infected in human erythrocytes by [3H]hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C/N=C(\N)Nc1ccc(NC(=O)Nc2ccc(N/C(N)=N/C)cc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3260666
- Molecule type: Small molecule
- Molecular weight: 390.88
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 3
- TPSA: 141.95
- LogP: 2.47
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 192; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: Cl.N/C(=N\O)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2322114
- Molecule type: Small molecule
- Molecular weight: 379.81
- Heavy atoms: 26
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 170.38
- LogP: 1.59
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.45