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: Apoptosis in strongly adherent human ECV304 cells at 100 nM assessed as DNA fragmentation
- Assay organism: Homo sapiens
- Assay cell type: ECV-304
- Target name: ECV-304
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)C(O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL376861
- Molecule type: Small molecule
- Molecular weight: 370.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 2.97
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
- Assay organism: Mus musculus
- Assay cell type: FRT
- Target name: Chloride anion exchanger
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5086161
- Molecule type: Unknown
- Molecular weight: 371.89
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.92
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: O=C(CSc1nccn1-c1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5086244
- Molecule type: Unknown
- Molecular weight: 396.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.92
- LogP: 5.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in mouse heart at 50 mg/kg, po in 20% HP-beta-CD measured at 8 hrs post dose
- Assay organism: Mus musculus
- Assay tissue: Heart
- Target name: Heart
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(F)c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3337533
- Molecule type: Small molecule
- Molecular weight: 620.63
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.11
- LogP: 7.21
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.15

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(F)cc3F)CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3337541
- Molecule type: Small molecule
- Molecular weight: 598.63
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 93.36
- LogP: 5.29
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Nitric oxide scavenging activity by naphthylethylenediamine dihydrochloride based Griesse-Ilosavay method
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCNCC.Cn1c(O)c(C(c2ccc3ccccc3c2)c2c(O)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3317658
- Molecule type: Small molecule
- Molecular weight: 523.59
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 140.49
- LogP: 0.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79100; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: CCNCC.Cn1c(O)c(C(c2ccc(Cl)cc2)c2c(O)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3317651
- Molecule type: Small molecule
- Molecular weight: 507.98
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 140.49
- LogP: 0.34
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Bcl-w (unknown origin) by surface plasmon resonance assay
- Assay organism: Homo sapiens
- Target name: Bcl-2-like protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1csc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)n1
- Properties:
- ChEMBL ID: CHEMBL2398260
- Molecule type: Small molecule
- Molecular weight: 420.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.47
- LogP: 5.27
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## 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: O=C(O)c1cc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CCC3)ccn1
- Properties:
- ChEMBL ID: CHEMBL2398263
- Molecule type: Small molecule
- Molecular weight: 414.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.47
- LogP: 5.21
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against extracellular promastigote stage of Leishmania donovani
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(NCCCSc3nnc4c(n3)[nH]c3ccccc34)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL3099339
- Molecule type: Small molecule
- Molecular weight: 420.93
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 5.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18940; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(NCCSc3nnc4c5ccccc5n(Cc5ccccc5)c4n3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL3099349
- Molecule type: Small molecule
- Molecular weight: 497.03
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.52
- LogP: 6.43
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: CLH
- Label type: binary
- Binary semantics: stable
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)cccn23)cn1.Cl
- Properties:
- ChEMBL ID: CHEMBL4634681
- Molecule type: Unknown
- Molecular weight: 567.01
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.52
- LogP: 7.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.23

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

## Reference Molecule A Other ChEMBL Evidence
- type CLH; comment Stable

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(CC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2022995
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 63.32
- LogP: 4.52
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of AMPK
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL1088391
- Molecule type: Small molecule
- Molecular weight: 273.69
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 3.97
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1086796
- Molecule type: Small molecule
- Molecular weight: 345.78
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 3.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CF1 albino mouse assessed as inhibition of maximal electroshock-induced seizures at 300 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1CC(c2ccccc2C(F)(F)F)C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL490048
- Molecule type: Small molecule
- Molecular weight: 465.9
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.63

## 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: O=C1CC(c2ccccc2C(F)(F)F)C(=O)N1CCN1CCN(c2ccccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL489848
- Molecule type: Small molecule
- Molecular weight: 449.45
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.86
- LogP: 3.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TBD: TBD
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1Sc1sc2nc(N)nc(N)c2c1C
- Properties:
- ChEMBL ID: CHEMBL5812290
- Molecular weight: 318.43
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.05
- LogP: 3.32
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10410; units nM; pChEMBL 4.98; comment 1036052

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL29197
- Molecule type: Small molecule
- Molecular weight: 360.21
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: T-C
- Label type: binary
- Binary semantics: toxic
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL274189
- Preferred name: PALMATINE CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 387.86
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 0.39
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

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

## Reference Molecule A Other ChEMBL Evidence
- type T-C; comment Toxic
- type T-C; comment Toxic

## Query Molecule B
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL12089
- Preferred name: BERBERINE CHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 371.82
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 0.1
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U87 cells assessed as inhibition of cell growth incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccoc1)OCO3
- Properties:
- ChEMBL ID: CHEMBL5202359
- Molecular weight: 458.43
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 113.02
- LogP: 3.07
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.12; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
- Properties:
- ChEMBL ID: CHEMBL307794
- Molecule type: Small molecule
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HCV genotype 2a JFH-1 in human Huh7.5.1 cells assessed as reduction of viral entry up to 3 hrs by luciferase assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: NCCNC(=O)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1
- Properties:
- ChEMBL ID: CHEMBL3632903
- Molecule type: Small molecule
- Molecular weight: 391.28
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.31
- LogP: 2.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## 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: CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
- Properties:
- ChEMBL ID: CHEMBL290814
- Preferred name: BAFILOMYCIN A1
- Molecule type: Small molecule
- Molecular weight: 622.84
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.91
- LogP: 4.69
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Streptomyces sp.
- Target type: ORGANISM
- Target organism: Streptomyces sp.

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H]2[C@@H](C=C[C@@H]3[C@H]4C/C=C\C(=O)NCC[C@H](O)[C@@H]5NC(=O)C(=C5O)C(=O)/C=C/[C@@H]4C[C@@H]32)[C@@H]1C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL4747446
- Molecule type: Unknown
- Molecular weight: 524.61
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 153.03
- LogP: 1.14
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.27

## 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: CC(=O)[C@H]1[C@@H]2C=C[C@@H]3[C@@H](C/C=C\C(N)=O)[C@H](/C=C/C(=O)C4=C(O)[C@H](CCC(=O)O)NC4=O)C[C@@H]3[C@H]2C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL4751548
- Molecule type: Unknown
- Molecular weight: 524.61
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 163.86
- LogP: 2.63
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of specific binding of [3H]-SCH- 23390 to Dopamine receptor D1 in rat striatal membranes; NA= Not active up to a concentration of 5 uM
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C#CCN1CCC[C@@H]2c3cccc(OC)c3CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL336739
- Molecule type: Small molecule
- Molecular weight: 255.36
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 2.82
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: C#CCN1CCC[C@@H]2c3ccccc3CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL132187
- Molecule type: Small molecule
- Molecular weight: 225.33
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.81
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Fusarium culmorum
- Target type: ORGANISM
- Target organism: Fusarium culmorum

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H]2CC[C@@H](C2)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL506889
- Preferred name: (-)-CAMPHENE
- Molecule type: Small molecule
- Molecular weight: 136.24
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 3
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.45

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC12CCC(CC1=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL15768
- Preferred name: CAMPHOR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 152.24
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 2.4
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0