jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested for growth inhibition against Candida albicans (CIP 1180.79); Inactive over 250 uM
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3C[C@H]([N+](=O)[O-])[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3137929
- Molecule type: Small molecule
- Molecular weight: 433.68
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.37
- LogP: 6.72
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.37

## 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: CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3C[C@@H]([N+](=O)[O-])[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3138411
- Molecule type: Small molecule
- Molecular weight: 433.68
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.37
- LogP: 6.72
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo antifungal activity against Candida albicans infected in mouse assessed as disappearance of cell nuclear aggregation injected via abdomen for 7 days by H and E staining based histological analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(NC(=O)c1cccc2ccccc12)C(=O)NC(Cn1ccnc1)C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4757634
- Molecule type: Unknown
- Molecular weight: 440.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.09
- LogP: 3.22
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- 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: O=C(NC(Cn1ccnc1)C(=O)NCc1ccncc1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL4764357
- Molecule type: Unknown
- Molecular weight: 399.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.91
- LogP: 2.55
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of PKR assessed as pyruvate formation by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
- Target name: Pyruvate kinase PKLR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(s1)c1cnn(Cc3c(F)c(F)cc(F)c3F)c(=O)c1n2C
- Properties:
- ChEMBL ID: CHEMBL1082797
- Molecule type: Small molecule
- Molecular weight: 381.35
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.82
- LogP: 3.86
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.39

## 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)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
- Properties:
- ChEMBL ID: CHEMBL1084899
- Molecule type: Small molecule
- Molecular weight: 355.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.89
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against amantadine-resistant Influenza A virus A/WSN/33(H1N1) expressing M2 S31N mutant ion channel infected in MDCK cells assessed as protection against virus induced cytopathic effect after 48 hrs by microscopic analysis
- 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: CCc1ncc(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3765170
- Molecule type: Small molecule
- Molecular weight: 261.41
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.71
- LogP: 3.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9500; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: CCCc1nc(-c2ccccc2)[nH]c1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL3764482
- Molecule type: Small molecule
- Molecular weight: 351.54
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.71
- LogP: 5.19
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in mouse skeletal muscle at 50 mg/kg, po in 20% HP-beta-CD measured at 8 hrs post dose
- Assay organism: Mus musculus
- Assay tissue: Muscle tissue
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3337532
- Molecule type: Small molecule
- Molecular weight: 546.52
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.88
- LogP: 6.37
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.21

## 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(c3cccc(Cl)c3)CC2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3337539
- Molecule type: Small molecule
- Molecular weight: 597.09
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 93.36
- LogP: 5.66
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against Paclitaxel-resistant human A2780 cells incubated for 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: Paclitaxel-resistant A2780
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500.5; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL355532
- Molecule type: Small molecule
- Molecular weight: 633.79
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.52
- LogP: 6.49
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.15

## 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: CC(C)(C)OC(=O)n1cc(CC2CN(Cc3ccccc3)CCC2O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL358016
- Molecule type: Small molecule
- Molecular weight: 420.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.7
- LogP: 4.85
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity MTAN-deficient Escherichia coli assessed as induction of growth deffect at 0.5 uM after 16 hrs
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL405346
- Molecule type: Small molecule
- Molecular weight: 293.4
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.06
- LogP: 0.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.77

## 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: CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1231347
- Molecule type: Small molecule
- Molecular weight: 335.48
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.06
- LogP: 1.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in rat hepatocytes treated with [14C]-rivoglitazone at 30 uM after 3 hrs by radio-HPLC/LC-MS/MS analysis in presence of UDPGA and UDPGA/SAM
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(COc3ccc(CC(SC(=O)N[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3)n(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL3526754
- Molecule type: Small molecule
- Molecular weight: 591.6
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 209.9
- LogP: 0.49
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.19

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(COc3ccc(CC4SC(=O)N([C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C4=O)cc3)n(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL3526849
- Molecule type: Small molecule
- Molecular weight: 573.58
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 180.88
- LogP: 0.66
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Syk
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(Nc2nc(N[C@H](CN)c3ccccc3)n3ccnc3c2C(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL475248
- Molecule type: Small molecule
- Molecular weight: 415.5
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 123.36
- LogP: 3.3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL475251
- Preferred name: R-406
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 470.46
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 128.75
- LogP: 3.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
- Assay organism: Homo sapiens
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Nc1ccn2ncc(-c3cnn(C(F)F)c3)c2n1)c1cc(F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL5170096
- Molecular weight: 390.34
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.04
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: C[C@@H](Nc1ccn2ncc(-c3cnn(C4CCOC4)c3)c2n1)c1cc(F)ccc1F
- Properties:
- ChEMBL ID: CHEMBL5198983
- Molecular weight: 410.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.27
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against EGF-stimulated KB cells
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)ncnc3cc2OC)CC1
- Properties:
- ChEMBL ID: CHEMBL215559
- Molecule type: Small molecule
- Molecular weight: 460.94
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.66
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 166; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL215786
- Molecule type: Small molecule
- Molecular weight: 430.91
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 59.51
- LogP: 4.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa infected in Galleria mellonella larvae infection model assessed as increase in survival rate at 160 ug/ml preincubated with measured after 72 hrs
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C(=O)NCC(C)C
- Properties:
- ChEMBL ID: CHEMBL5505775
- Molecular weight: 167.25
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 1.89
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## 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)CNC(=O)/C=C/CCC
- Properties:
- ChEMBL ID: CHEMBL5549976
- Molecular weight: 167.25
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 2.04
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human Histone deacetylase 1
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL149534
- Molecule type: Small molecule
- Molecular weight: 332.38
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.5
- LogP: 2.31
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=C(CCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL97860
- Molecule type: Small molecule
- Molecular weight: 334.4
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.5
- LogP: 2.32
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human NCI-H23 cells at 10 uM incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H23
- Target name: NCI-H23
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)/C=C/c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4069056
- Molecule type: Small molecule
- Molecular weight: 474.94
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.68
- LogP: 6.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.23

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: O=CN1N=C(c2ccc(Cl)cc2)CC1c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4083540
- Molecule type: Small molecule
- Molecular weight: 461.35
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.59
- LogP: 6.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1