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: Antiplasmodial activity against Plasmodium falciparum 3D7 asexual blood stages after 3 days by HRP2 detection based ELISA method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: N/C(CC(O)c1cccc2ccccc12)=N\N=C\c1ccco1
- Properties:
- ChEMBL ID: CHEMBL3335105
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.11
- LogP: 3.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=N/N=C(\N)CC(O)c2ccc3ccccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3335110
- Molecule type: Small molecule
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.2
- LogP: 3.66
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against vancomycin-susceptible Enterococcus faecalis JH2-2 assessed as decrease in bacterial count at 4 times MIC after 180 mins using BHI broth
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## 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: CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL507870
- Preferred name: TELAVANCIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1755.66
- Heavy atoms: 121
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 28
- TPSA: 598.09
- LogP: 2.69
- Rotatable bonds: 30
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells at 50 uM after 16 hrs by propidium iodide staining-based flow cytometric method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4104996
- Molecule type: Small molecule
- Molecular weight: 377.83
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.13
- LogP: 4.32
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(-n2c(-c3ccccc3)nc3ccccc3c2=N)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL4077312
- Molecule type: Small molecule
- Molecular weight: 393.87
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.13
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation at 30 uM incubated for 24 hrs by luminescence based analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
- Properties:
- ChEMBL ID: CHEMBL5266231
- Molecular weight: 438.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.5
- LogP: 4.54
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## 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: CCC[C@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(Cl)ccc2OC)c1C
- Properties:
- ChEMBL ID: CHEMBL5285451
- Molecular weight: 485.03
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.27
- LogP: 6.35
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PgR gene expression in human T47D cells transfected with ESR1 D538G mutant
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1358
- Preferred name: FULVESTRANT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 606.78
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.52
- LogP: 8.68
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)CO
- Properties:
- ChEMBL ID: CHEMBL5574743
- Molecular weight: 728.72
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.67
- LogP: 6.29
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein expression at 5 uM incubated for 24 hrs by Western blot analysis relative to control
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCOc1ccc(N(CC)S(=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4514140
- Molecule type: Unknown
- Molecular weight: 563.72
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.3
- LogP: 6.36
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.25

## 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: CCCCCCOc1ccc(N(C)S(=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4439525
- Molecule type: Unknown
- Molecular weight: 549.69
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.3
- LogP: 5.97
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pili-dependent biofilm formation of Escherichia coli HB101/pPAP5
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)NC(=O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21
- Properties:
- ChEMBL ID: CHEMBL401701
- Molecule type: Small molecule
- Molecular weight: 454.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.24
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.64

## 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: O=c1cc(Cc2cccc3ccccc23)c(C2CC2)c2n1[C@H](c1nnn[nH]1)CS2
- Properties:
- ChEMBL ID: CHEMBL402124
- Molecule type: Small molecule
- Molecular weight: 401.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.46
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell membrane damage in Escherichia coli assessed as increase in PI uptake at 2 times MIC measured after 2 hrs by PI dye based flow cytometry analysis
- Assay organism: Escherichia coli
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5557728
- Molecular weight: 1514.82
- Heavy atoms: 110
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 15
- TPSA: 638.69
- LogP: -1.24
- Rotatable bonds: 45
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.01

## 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: N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5555370
- Molecular weight: 1514.82
- Heavy atoms: 110
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 15
- TPSA: 638.69
- LogP: -1.24
- Rotatable bonds: 45
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aminopeptidase N
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(Cc1ccccc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1090913
- Molecule type: Small molecule
- Molecular weight: 201.16
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 83.55
- LogP: 0.69
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## 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 Ki; relation =; value 27500; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: CC(C)CC(N)P(=O)(O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1093530
- Molecule type: Small molecule
- Molecular weight: 243.24
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.55
- LogP: 2.58
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus anthracis edema factor catalytic domain by radiometric assay
- Assay organism: Bacillus anthracis
- Target name: Calmodulin-sensitive adenylate cyclase
- Target type: SINGLE PROTEIN
- Target organism: Bacillus anthracis

## Reference Molecule A
- Canonical SMILES: CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL594333
- Molecule type: Small molecule
- Molecular weight: 616.31
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 288.52
- LogP: -0.31
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: CNc1ccccc1C(=O)N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL595163
- Molecule type: Small molecule
- Molecular weight: 706.27
- Heavy atoms: 43
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 290.8
- LogP: 1.09
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]EYF from human NPFFR2 expressed in CHO cells by gamma-counter method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Neuropeptide FF receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4460742
- Molecule type: Unknown
- Molecular weight: 1377.62
- Heavy atoms: 99
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 524.91
- LogP: -3.53
- Rotatable bonds: 39
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.03; units nM; pChEMBL 10.57

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2165920
- Molecule type: Protein
- Molecular weight: 969.16
- Heavy atoms: 69
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 403.31
- LogP: -3.45
- Rotatable bonds: 27
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sterol regulatory element-binding protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnnc3-c3ccc(F)cc3)CCC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4851396
- Molecule type: Unknown
- Molecular weight: 490.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 6.44
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1824658
- Molecule type: Small molecule
- Molecular weight: 280.4
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.78
- LogP: 4.74
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1[C@@H]2[C@H](C(=O)N1CCCN1CCN(c3cccc4sccc34)CC1)[C@H]1C=C[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4292655
- Molecule type: Small molecule
- Molecular weight: 421.57
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.86
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32.4; units nM; pChEMBL 7.49

## Query Molecule B
- Canonical SMILES: O=C1c2ccc(F)cc2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL4277751
- Molecule type: Small molecule
- Molecular weight: 437.54
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.86
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of methuosis in human U251 cells assessed as small cytoplasmic vacuolization and extensive blebbing of the plasma membrane at 2.5 uM after 48 hrs by phase contrast microscopy
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: U-251
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(C(F)(F)F)c(/C=C/C(=O)c3ccncc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3422306
- Molecule type: Small molecule
- Molecular weight: 346.31
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 4.49
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.56

## 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: COc1ccc2[nH]c(CO)c(/C=C/C(=O)c3ccncc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3422312
- Molecule type: Small molecule
- Molecular weight: 308.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.21
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A/PR8/H1N1 virus infected in MDCK cells assessed as inhibition of virus yield at 10 to 20 ug/ml after 48 hrs
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCCC(=O)OCCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3093468
- Molecule type: Small molecule
- Molecular weight: 208.26
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.28
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.75

## 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(=O)OCCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3093469
- Molecule type: Small molecule
- Molecular weight: 222.28
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.67
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0