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: The compound was tested for the cytotoxicity against human leukemic CEM/VBL cell lines
- Assay organism: Homo sapiens
- Assay cell type: CEM-VLB
- Target name: CEM-VLB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL43
- Preferred name: AMSACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.47
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 4.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL321473
- Molecule type: Small molecule
- Molecular weight: 315.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 71.17
- LogP: 4.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL366904
- Molecule type: Small molecule
- Molecular weight: 444.36
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.72
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 58.8; units nM; pChEMBL 7.23

## Query Molecule B
- Canonical SMILES: O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL139926
- Molecule type: Small molecule
- Molecular weight: 446.38
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.72
- LogP: 5.07
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction
- Assay organism: Mus musculus
- Assay tissue: Vas deferens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL522293
- Molecule type: Small molecule
- Molecular weight: 558.68
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 144.99
- LogP: 1.7
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29.17; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL500195
- Molecule type: Protein
- Molecular weight: 628.77
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 151.06
- LogP: 3.05
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=N\NC(=S)NCc1ccco1
- Properties:
- ChEMBL ID: CHEMBL2393472
- Molecule type: Small molecule
- Molecular weight: 503.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.07
- LogP: 3.21
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2630; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CCOC(=O)/C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=N\NC(=S)NCc1cccs1
- Properties:
- ChEMBL ID: CHEMBL2393473
- Molecule type: Small molecule
- Molecular weight: 519.6
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.93
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as PARP cleavage at 7 to 21 uM after 24 hrs by immunoblotting
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1ncnc(NCCc2ccccc2)c1N=O
- Properties:
- ChEMBL ID: CHEMBL1911874
- Molecule type: Small molecule
- Molecular weight: 257.3
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.27
- LogP: 2.57
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CNc1ncnc(NCc2ccccc2)c1N=O
- Properties:
- ChEMBL ID: CHEMBL1911873
- Molecule type: Small molecule
- Molecular weight: 243.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.27
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: N1L
- Target type: SINGLE PROTEIN
- Target organism: Vaccinia virus

## Reference Molecule A
- Canonical SMILES: COc1cc(C(c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1096784
- Molecule type: Small molecule
- Molecular weight: 382.41
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.38
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8800; units nM; pChEMBL 5.06
- type IC50; relation =; value 12400; units nM; pChEMBL 4.91
- type IC50; relation =; value 8800; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: COc1ccc(CCc2cc(OC)c(O)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1098117
- Molecule type: Small molecule
- Molecular weight: 288.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.92
- LogP: 3.2
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human iCE using o-NPA as substrate by spectrophotometric assay
- Assay organism: Homo sapiens
- Target name: Cocaine esterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1812862
- Molecule type: Small molecule
- Molecular weight: 190.24
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.63
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 73; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C
- Properties:
- ChEMBL ID: CHEMBL45830
- Preferred name: MILTIRONE
- Molecule type: Small molecule
- Molecular weight: 282.38
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.11
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP-55,940 from human recombinant CB2 receptor expressed in HEK293 cells membrane incubated for 90 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL497318
- Preferred name: CANNABIGEROL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 316.49
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.07
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: CCCCCc1cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1823117
- Preferred name: SESQUICANNABIGEROL
- Molecule type: Small molecule
- Molecular weight: 384.6
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.79
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression system using L-alpha-phosphatidylinositol as substrate by luminescence assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL4084907
- Preferred name: BIMIRALISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 411.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 102.52
- LogP: 1.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 451; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21
- Properties:
- ChEMBL ID: CHEMBL3545366
- Preferred name: VOXTALISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 270.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.48
- LogP: 1.09
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse PARP-2
- Assay organism: Mus musculus
- Target name: Poly [ADP-ribose] polymerase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1cccc2c(=O)[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL446240
- Molecule type: Small molecule
- Molecular weight: 160.18
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.88
- LogP: 1.11
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1050; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: Nc1cccc2c(=O)[nH]c(-c3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL2414043
- Molecule type: Small molecule
- Molecular weight: 236.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.88
- LogP: 2.78
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Metabotropic glutamate receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1
- Properties:
- ChEMBL ID: CHEMBL3603923
- Molecule type: Small molecule
- Molecular weight: 310.72
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 62.46
- LogP: 3.87
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## 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: C[C@@H](COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4172540
- Molecule type: Small molecule
- Molecular weight: 339.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 3.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in C57BL/6 mouse assessed as acute adverse effects upto 1000 mg/kg, po
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)OCc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL1673139
- Molecule type: Small molecule
- Molecular weight: 310.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 80.18
- LogP: 1.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)[n+]([O-])c(C(=O)OCc1ccccc1)c(C)[n+]2[O-]
- Properties:
- ChEMBL ID: CHEMBL1673138
- Molecule type: Small molecule
- Molecular weight: 324.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 80.18
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(O)c(C)c(O)c(C)c1C(C)C
- Properties:
- ChEMBL ID: CHEMBL5198550
- Molecular weight: 238.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.62
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CSC(=O)c1c(O)c(C)c(O)c(C)c1C(C)C
- Properties:
- ChEMBL ID: CHEMBL3586378
- Molecule type: Small molecule
- Molecular weight: 254.35
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.53
- LogP: 3.34
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to F9a
- Assay organism: Homo sapiens
- Target name: Coagulation factor IX
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc2[nH]c(-c3n[nH]c(-c4ccccc4)c3O)nc2c1
- Properties:
- ChEMBL ID: CHEMBL204997
- Molecule type: Small molecule
- Molecular weight: 318.34
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 127.46
- LogP: 2.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
- Properties:
- ChEMBL ID: CHEMBL327715
- Molecule type: Small molecule
- Molecular weight: 328.38
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 98.78
- LogP: 3.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Proteus mirabilis Harding by tube dilution method
- Assay organism: Proteus mirabilis
- Target name: Proteus mirabilis
- Target type: ORGANISM
- Target organism: Proteus mirabilis

## Reference Molecule A
- Canonical SMILES: CC(=O)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(/C=N\O)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3245234
- Molecule type: Small molecule
- Molecular weight: 521.57
- Heavy atoms: 36
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 14
- TPSA: 257.59
- LogP: -3.26
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.09

## 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: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(/C=N/N4CCOCC4)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3245235
- Molecule type: Small molecule
- Molecular weight: 530.62
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 14
- TPSA: 212.53
- LogP: -3.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Micrococcus luteus ATCC 9341 assessed as growth inhibition at 50 to 1.56 ug after 24 hrs by TLC assay
- Assay organism: Kocuria rhizophila
- Target name: Kocuria rhizophila
- Target type: ORGANISM
- Target organism: Kocuria rhizophila

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](Oc1ccc(C=O)cc1)c1ccccc1)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL2407373
- Molecule type: Protein
- Molecular weight: 553.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.04
- LogP: 3.78
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.25

## 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: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](Oc1ccc(C=O)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2407371
- Molecule type: Protein
- Molecular weight: 587.72
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.04
- LogP: 3.98
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0